cis-Dimethyl 1-benzylpyrrolidine-3,4-dicarboxylate
PubChem CID
10978757
Structure
Molecular Formula
Synonyms
- 87813-06-7
- cis-Dimethyl 1-benzylpyrrolidine-3,4-dicarboxylate
- cis-Dimethyl 1-benzyl-3,4-pyrrolidinedicarboxylate
- Dimethyl (3R,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
- dimethyl (cis)-1-benzylpyrrolidine-3,4-dicarboxylate
Molecular Weight
277.31 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2006-10-26
- Modify:2025-01-25
Chemical Structure Depiction
dimethyl (3S,4R)-1-benzylpyrrolidine-3,4-dicarboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C15H19NO4/c1-19-14(17)12-9-16(10-13(12)15(18)20-2)8-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
JSRVVUSBZJFOJO-BETUJISGSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
COC(=O)[C@@H]1CN(C[C@@H]1C(=O)OC)CC2=CC=CC=C2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H19NO4
Computed by PubChem 2.2 (PubChem release 2021.10.14)
87813-06-7
- 87813-06-7
- cis-Dimethyl 1-benzylpyrrolidine-3,4-dicarboxylate
- cis-Dimethyl 1-benzyl-3,4-pyrrolidinedicarboxylate
- Dimethyl (3R,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
- dimethyl (cis)-1-benzylpyrrolidine-3,4-dicarboxylate
- (3R,4S)-Dimethyl 1-benzylpyrrolidine-3,4-dicarboxylate
- MFCD09910273
- SCHEMBL585357
- Q63409159
- DTXSID50450596
- JSRVVUSBZJFOJO-BETUJISGSA-N
- 3,4-dimethyl (3R,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
- AKOS015919806
- CS-10815
- DB-369950
- CS-0135537
- D67461
- F15699
- dimethyl cis-1-benzyl-3,4-pyrrolidinedicarboxylate
- F1967-3057
- N-BENZYL-CIS-3,4-DI(METHOXYCARBONYL)PYRR0LIDINE
- Dimethyl(cis)-1-(phenylmethyl)-3,4-pyrrolidinedicarboxylate
- Dimethyl (cis)-1-(phenylmethyl)-3,4-pyrrolidinedicarboxylate
- rel-Dimethyl (3R,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
- (3R,4S)-rel-1-(phenylmethyl)-3,4-pyrrolidinedicarboxylicacid 3,4-dimethyl ester
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
277.31 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
277.13140809 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
277.13140809 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
55.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
328
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
JEOL JMS-D-3000
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks
91 99.99
186 59.40
246 23.73
42 20.04
154 12.89
License
CC BY-NC-SA
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=JSRVVUSBZJFOJO-BETUJISGSA-N
- EPA DSSToxDimethyl (3R,4S)-1-benzylpyrrolidine-3,4-dicarboxylatehttps://comptox.epa.gov/dashboard/DTXSID50450596CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/licenseN-BENZYL-CIS-3,4-DI(METHOXYCARBONYL)PYRR0LIDINEhttps://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27JSRVVUSBZJFOJO-BETUJISGSA-N%27)
- SpectraBase(3R,4S)-1-(phenylmethyl)pyrrolidine-3,4-dicarboxylic acid dimethyl esterhttps://spectrabase.com/spectrum/7x3pLzCVYyM
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidatadimethyl (3S,4R)-1-benzylpyrrolidine-3,4-dicarboxylatehttps://www.wikidata.org/wiki/Q63409159
- PubChem
- PATENTSCOPE (WIPO)SID 404116099https://pubchem.ncbi.nlm.nih.gov/substance/404116099
CONTENTS