CAS 219909-83-8

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Chemistry

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Also known as: 219909-83-8, 3-[(2s,4s)-4-mercaptopyrrolidine-2-carboxamido]benzoic acid hydrochloride, P024oe4203, 3-(((2s,4s)-4-sulfanylpyrrolidine-2-carbonyl)amino)benzoic acid hydrochloride, 3-[[(2s,4s)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid;hydrochloride, 3-((2s,4s)-4-mercaptopyrrolidine-2-carboxamido)benzoic acid hcl

Molecular Formula

C₁₂H₁₅ClN₂O₃S

Molecular Weight

302.78 g/mol

InChI Key

DDRIIBZWSJDJQQ-IYPAPVHQSA-N

FDA UNII

P024OE4203

1 2D Structure

CAS 219909-83-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid;hydrochloride

2.1.2 InChI

InChI=1S/C12H14N2O3S.ClH/c15-11(10-5-9(18)6-13-10)14-8-3-1-2-7(4-8)12(16)17;/h1-4,9-10,13,18H,5-6H2,(H,14,15)(H,16,17);1H/t9-,10-;/m0./s1

2.1.3 InChI Key

DDRIIBZWSJDJQQ-IYPAPVHQSA-N

2.1.4 Canonical SMILES

C1C(CNC1C(=O)NC2=CC=CC(=C2)C(=O)O)S.Cl

2.1.5 Isomeric SMILES

C1[C@@H](CN[C@@H]1C(=O)NC2=CC=CC(=C2)C(=O)O)S.Cl

2.2 Other Identifiers

2.2.1 UNII

P024OE4203

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 219909-83-8

2. 3-[(2s,4s)-4-mercaptopyrrolidine-2-carboxamido]benzoic Acid Hydrochloride

3. P024oe4203

4. 3-(((2s,4s)-4-sulfanylpyrrolidine-2-carbonyl)amino)benzoic Acid Hydrochloride

5. 3-[[(2s,4s)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic Acid;hydrochloride

6. 3-((2s,4s)-4-mercaptopyrrolidine-2-carboxamido)benzoic Acid Hcl

7. Benzoic Acid, 3-((((2s,4s)-4-mercapto-2-pyrrolidinyl)carbonyl)amino)-, Hydrochloride (1:1)

8. Schembl15201265

9. Unii-p024oe4203

10. Dtxsid90176420

11. 3-[[(2s,4s)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic Acid,hydrochloride

12. Akos016008894

13. Ac-8375

14. Db-028319

15. 909m838

16. A815812

17. Q27285948

18. 3-((2s,4s)-4-mercaptopyrrolidine-2-carboxamido)benzoicacidhydrochloride

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₅ClN₂O₃S
Molecular Weight	302.78 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	302.0491912 g/mol
Monoisotopic Mass	302.0491912 g/mol
Topological Polar Surface Area	79.4 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	337
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2