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

C₁₂H₁₃NO₃CAS 133747-57-6219.24 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Lactam

Properties

Molecular formula: C₁₂H₁₃NO₃
Molar mass: 219.24 g/mol
Exact mass: 219.0895 Da
logP: 1.43Crippen estimate
Polar surface area: 57.6 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled25% of notifiers
H302 Harmful if swallowed75% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

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)

Weigh it out

Type any one amount. The others follow from the molar mass.

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-oxopyrrolidine-3-carboxylic acid39629-87-372 % similar 1-(Naphthalen-1-yl)-5-oxopyrrolidine-3-carboxylic acid340319-91-753 % similar 1-Methyl-5-oxopyrrolidine-3-carboxylic acid42346-68-950 % similar 1-[(4-Methylphenyl)sulfonyl]-4-piperidinecarboxylic acid147636-36-048 % similar 1-[(4-Chlorophenyl)methyl]-5-oxo-3-pyrrolidinecarboxylic acid96449-92-248 % similar 5-Oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid5733-86-848 % similar 2-(4-Tolyl)propanoic acid938-94-343 % similar α-[(Acetylthio)methyl]-4-methyl-γ-oxobenzenebutanoic acid101973-77-742 % 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 Benzyl 6-oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate31865-25-5 Ethyl 5-methoxy-1H-indole-2-carboxylate4792-58-9

Elsewhere

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