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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

CAS 219909-83-8
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 Weight 302.78 g/mol
Molecular Formula C12H15ClN2O3S
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass302.0491912 g/mol
Monoisotopic Mass302.0491912 g/mol
Topological Polar Surface Area79.4 Ų
Heavy Atom Count19
Formal Charge0
Complexity337
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

BUILDING BLOCK

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