Benzoic acid, 3-[[[(2S,4S)-4-mercapto-2-pyrrolidinyl]carbonyl]amino]-, hydrochloride (1:1)

C₁₂H₁₅ClN₂O₃SCAS 219909-83-8302.77 g/mol

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Carboxylic acid Secondary amine Thiol

Properties

Molecular formula: C₁₂H₁₅ClN₂O₃S
Molar mass: 302.77 g/mol
Exact mass: 302.0492 Da
Melting point: 212 °C
logP: 2.05Crippen estimate
Polar surface area: 81.9 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 3
Stereocentres: S, Sin SMILES atom order

Identifiers

CAS number

219909-83-8

SMILES

Cl.O=C(O)c1cccc(N=C(O)[C@@H]2C[C@H](S)CN2)c1

InChIKey

DDRIIBZWSJDJQQ-IYPAPVHQSA-N

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

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Names and synonyms

1 names

Benzoic acid, 3-[[[(2S,4S)-4-mercapto-2-pyrrolidinyl]carbonyl]amino]-, monohydrochloride

Work with Benzoic acid, 3-[[[(2S,4S)-4-mercapto-2-pyrrolidinyl]carbonyl]amino]-, hydrochloride (1:1)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

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