chempirical

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

C12H13NO3CAS 133747-57-6219.24 g/mol

Open in Covalent MOL file
NOOOH
AmideCarboxylic acidLactam

Properties

Molecular formula
C12H13NO3
Molar mass
219.24 g/mol
Exact mass
219.0895 Da
logP
1.43Crippen estimate
Polar surface area
57.6 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Identifiers

CAS number
133747-57-6
SMILES
CC1=CC=C(C=C1)N2CC(CC2=O)C(=O)O
InChIKey
LWBXWUBOAVLXAX-UHFFFAOYSA-N
InChI
InChI=1S/C12H13NO3/c1-8-2-4-10(5-3-8)13-7-9(12(15)16)6-11(13)14/h2-5,9H,6-7H2,1H3,(H,15,16)

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Names and synonyms

1 names
  • 5-Oxo-1-P-tolyl-pyrrolidine-3-carboxylic acid

Work with 1-(4-Methylphenyl)-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-Chlorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid39629-87-372 % similar 1-Methyl-4-carboxy-2-pyrrolidone42346-68-950 % similar 1-[(4-Methylphenyl)sulfonyl]-4-piperidinecarboxylic acid147636-36-048 % similar 1-[(4-Chlorophenyl)methyl]-5-oxo-3-pyrrolidinecarboxylic acid96449-92-248 % similar α-[(Acetylthio)methyl]-4-methyl-γ-oxobenzenebutanoic acid101973-77-742 % similar 4-Methyl-L-phenylalanine1991-87-342 % similar 2-Amino-2-(4-methylphenyl)acetic acid13227-01-542 % similar (-)-Di-P-toluoyl-L-tartaric acid32634-66-539 % similar

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

Same formula

Benzyl 3-oxopyrrolidine-1-carboxylate130312-02-6 Benzyl 3-oxocyclobutylcarbamate130369-36-7 (S)-(+)-3-Acetyl-4-benzyl-2-oxazolidinone132836-66-9 2-Butyl-5-nitrobenzofuran133238-87-6 (4S)-3-(1-Oxopropyl)-4-phenyl-2-oxazolidinone184363-66-4 5-Methoxy-2-methylindole-3-acetic acid2882-15-7 Ethyl 5-methoxy-1H-indole-2-carboxylate4792-58-9 5-Oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid5733-86-8

Elsewhere

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