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cis-Dimethyl 1-benzylpyrrolidine-3,4-dicarboxylate

PubChem CID
10978757
Structure
cis-Dimethyl 1-benzylpyrrolidine-3,4-dicarboxylate_small.png
cis-Dimethyl 1-benzylpyrrolidine-3,4-dicarboxylate_3D_Structure.png
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

1 Structures

1.1 2D Structure

Chemical Structure Depiction
cis-Dimethyl 1-benzylpyrrolidine-3,4-dicarboxylate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

dimethyl (3S,4R)-1-benzylpyrrolidine-3,4-dicarboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

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)

2.1.3 InChIKey

JSRVVUSBZJFOJO-BETUJISGSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

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)

2.2 Molecular Formula

C15H19NO4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

87813-06-7

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
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

Thumbnail
Thumbnail
License
CC BY-NC-SA
2 of 2
Source of Spectrum
Y1-35-95-6
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Thieme References

7.3 Chemical Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

8.4 Chemical-Disease Co-Occurrences in Patents

8.5 Chemical-Gene Co-Occurrences in Patents

9 Classification

9.1 EPA DSSTox Classification

10 Information Sources

  1. EPA DSSTox
    Dimethyl (3R,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
    https://comptox.epa.gov/dashboard/DTXSID50450596
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  2. Japan Chemical Substance Dictionary (Nikkaji)
  3. MassBank of North America (MoNA)
    LICENSE
    The content of the MoNA database is licensed under CC BY 4.0.
    https://mona.fiehnlab.ucdavis.edu/documentation/license
  4. SpectraBase
    (3R,4S)-1-(phenylmethyl)pyrrolidine-3,4-dicarboxylic acid dimethyl ester
    https://spectrabase.com/spectrum/7x3pLzCVYyM
  5. Thieme Chemistry
    LICENSE
    The 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/
  6. Wikidata
    dimethyl (3S,4R)-1-benzylpyrrolidine-3,4-dicarboxylate
    https://www.wikidata.org/wiki/Q63409159
  7. PubChem
  8. PATENTSCOPE (WIPO)
CONTENTS