(2S,4S)-1-tert-butyl 2-methyl 4-chloropyrrolidine-1,2-dicarboxylate
PubChem CID
11242503
Structure
Molecular Formula
Synonyms
- 169032-99-9
- (2S,4S)-1-tert-butyl 2-methyl 4-chloropyrrolidine-1,2-dicarboxylate
- 1-tert-butyl 2-methyl (2S,4S)-4-chloropyrrolidine-1,2-dicarboxylate
- (2S,4S)-4-CHLORO-PYRROLIDINE-1,2-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER 2-METHYL ESTER
- 1-O-tert-butyl 2-O-methyl (2S,4S)-4-chloropyrrolidine-1,2-dicarboxylate
Molecular Weight
263.72 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2006-10-26
- Modify:2025-01-11
Chemical Structure Depiction
1-O-tert-butyl 2-O-methyl (2S,4S)-4-chloropyrrolidine-1,2-dicarboxylate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C11H18ClNO4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
XNKQYQOTERJNHJ-YUMQZZPRSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC(C)(C)OC(=O)N1C[C@H](C[C@H]1C(=O)OC)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C11H18ClNO4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
169032-99-9
- 169032-99-9
- (2S,4S)-1-tert-butyl 2-methyl 4-chloropyrrolidine-1,2-dicarboxylate
- 1-tert-butyl 2-methyl (2S,4S)-4-chloropyrrolidine-1,2-dicarboxylate
- (2S,4S)-4-CHLORO-PYRROLIDINE-1,2-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER 2-METHYL ESTER
- 1-O-tert-butyl 2-O-methyl (2S,4S)-4-chloropyrrolidine-1,2-dicarboxylate
- 1,2-PYRROLIDINEDICARBOXYLIC ACID, 4-CHLORO-, 1-(1,1-DIMETHYLETHYL) 2-METHYL ESTER, (2S,4S)-
- (2S,4S)-4-Chloro-1,2-pyrrolidinedicarboxylic acid 1-(1,1-dimethylethyl) 2-methyl ester
- C11H18ClNO4
- MFCD09029703
- (2S,4S)-1-tert-butyl2-methyl4-chloropyrrolidine-1,2-dicarboxylate
- SCHEMBL5406201
- DTXSID60459898
- XNKQYQOTERJNHJ-YUMQZZPRSA-N
- AKOS015850981
- AKOS015962725
- AS-47249
- CS-0207602
- F12862
- EN300-7416319
- 1-tert-Butyl 2-methyl (2S,4S)-4-chloro-1,2-pyrrolidinedicarboxylate
- 1,2-Pyrrolidinedicarboxylicacid,4-chloro-,1-(1,1-dimethylethyl)2-methyl ester,(2S,4S)-
- 1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-chloro-1,2-pyrrolidinedicarboxylate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
263.72 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
263.0924357 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
263.0924357 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
55.8 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
313
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2019.01.04)
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
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=XNKQYQOTERJNHJ-YUMQZZPRSA-N
- EPA DSSTox1-tert-Butyl 2-methyl (2S,4S)-4-chloropyrrolidine-1,2-dicarboxylatehttps://comptox.epa.gov/dashboard/DTXSID60459898
- Wikidata1-tert-Butyl 2-methyl (2S,4S)-4-chloropyrrolidine-1,2-dicarboxylatehttps://www.wikidata.org/wiki/Q82283780
- PubChem
- PATENTSCOPE (WIPO)SID 404000586https://pubchem.ncbi.nlm.nih.gov/substance/404000586
CONTENTS