1-[(4-Chlorophenyl)methyl]-5-oxo-3-pyrrolidinecarboxylic acid

C₁₂H₁₂ClNO₃CAS 96449-92-2253.68 g/mol

Open in Covalent MOL file

Amide Aryl halide Carboxylic acid Lactam

Properties

Molecular formula: C₁₂H₁₂ClNO₃
Molar mass: 253.68 g/mol
Exact mass: 253.0506 Da
Melting point: 158–159 °C
logP: 1.77Crippen estimate
Polar surface area: 57.6 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 3

Identifiers

CAS number

96449-92-2

SMILES

O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1

InChIKey

TUZRKETZXNMRCF-UHFFFAOYSA-N

InChI

InChI=1S/C12H12ClNO3/c13-10-3-1-8(2-4-10)6-14-7-9(12(16)17)5-11(14)15/h1-4,9H,5-7H2,(H,16,17)

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Names and synonyms

2 names

3-Pyrrolidinecarboxylic acid, 1-[(4-chlorophenyl)methyl]-5-oxo-
1-(4-Chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid

Work with 1-[(4-Chlorophenyl)methyl]-5-oxo-3-pyrrolidinecarboxylic acid

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

Similar compounds

5-Oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid5733-86-873 % similar 1-(4-Chlorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid39629-87-367 % similar trans-4-(4-Chlorophenyl)cyclohexanecarboxylic acid49708-81-847 % similar 4-(4-Chlorophenyl)cyclohexanecarboxylic acid95233-37-747 % similar 4-Chloro-L-phenylalanine14173-39-846 % similar 4-Chloro-dl-phenylalanine7424-00-246 % similar Methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate51535-00-345 % similar 1-Methyl-4-carboxy-2-pyrrolidone42346-68-943 % similar

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

Elsewhere

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