1-(4-Chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid

C₁₁H₁₀ClNO₃CAS 39629-87-3239.66 g/mol

Open in Covalent MOL file

Amide Aryl halide Carboxylic acid Lactam

Properties

Molecular formula: C₁₁H₁₀ClNO₃
Molar mass: 239.66 g/mol
Exact mass: 239.0349 Da
Melting point: 150–151 °C
logP: 1.78Crippen estimate
Polar surface area: 57.6 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed97.5% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction97.5% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

39629-87-3

SMILES

O=C(O)C1CC(=O)N(c2ccc(Cl)cc2)C1

InChIKey

QPYOMMCYFFZXIT-UHFFFAOYSA-N

InChI

InChI=1S/C11H10ClNO3/c12-8-1-3-9(4-2-8)13-6-7(11(15)16)5-10(13)14/h1-4,7H,5-6H2,(H,15,16)

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Names and synonyms

3 names

1-(4-Chlorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid
3-Pyrrolidinecarboxylic acid, 1-(4-chlorophenyl)-5-oxo-
3-Pyrrolidinecarboxylic acid, 1-(p-chlorophenyl)-5-oxo-

Work with 1-(4-Chlorophenyl)-5-oxopyrrolidine-3-carboxylic 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

1-(4-Methylphenyl)-5-oxopyrrolidine-3-carboxylic acid133747-57-672 % similar 1-[(4-Chlorophenyl)methyl]-5-oxo-3-pyrrolidinecarboxylic acid96449-92-267 % similar 1-(Naphthalen-1-yl)-5-oxopyrrolidine-3-carboxylic acid340319-91-758 % similar trans-4-(4-Chlorophenyl)cyclohexanecarboxylic acid49708-81-851 % similar 4-(4-Chlorophenyl)cyclohexanecarboxylic acid95233-37-751 % similar 5-Oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid5733-86-849 % similar 1-Methyl-5-oxopyrrolidine-3-carboxylic acid42346-68-948 % similar (R)-2-(4-Chlorophenyl)-2-hydroxyethanoic acid32189-36-944 % similar

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

Elsewhere

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