1-Methyl-5-oxopyrrolidine-3-carboxylic acid

C₆H₉NO₃CAS 42346-68-9143.14 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Lactam

Properties

Molecular formula: C₆H₉NO₃
Molar mass: 143.14 g/mol
Exact mass: 143.0582 Da
Melting point: 152 °C
logP: -0.45Crippen estimate
Polar surface area: 57.6 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled33.3% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 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

42346-68-9

SMILES

CN1CC(C(=O)O)CC1=O

InChIKey

YHDZDIPQCVCIJS-UHFFFAOYSA-N

InChI

InChI=1S/C6H9NO3/c1-7-3-4(6(9)10)2-5(7)8/h4H,2-3H2,1H3,(H,9,10)

Weigh it out

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

Names and synonyms

5 names

1-Methyl-4-carboxy-2-pyrrolidone
3-Pyrrolidinecarboxylic acid, 1-methyl-5-oxo-
1-Methyl-5-oxo-3-pyrrolidinecarboxylic acid
N-Methyl-2-pyrrolidone-4-carboxylic acid
1-Methyl-2-oxo-4-pyrrolidinecarboxylic acid

Work with 1-Methyl-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 acid133747-57-650 % similar 1-(4-Chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid39629-87-348 % similar 5-Oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid5733-86-846 % similar 1-Methyl-piperidine-4-carboxylic acid68947-43-344 % similar 1-Methylpiperidine-3-carboxylic acid5657-70-543 % similar 1-[(4-Chlorophenyl)methyl]-5-oxo-3-pyrrolidinecarboxylic acid96449-92-243 % similar trans-4-Methylcyclohexanecarboxylic acid13064-83-042 % similar 4-Methylcyclohexanecarboxylic acid4331-54-842 % similar

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

Same formula

2-Methoxyethyl cyanoacetate10258-54-5 Trimethadione127-48-0 N-[2-Hydroxyethyl]succinimide18190-44-8 N-Methacryloylglycine23578-45-2 Valine N-carboxyanhydride24601-74-9 (S)-6-Oxo-2-piperidinecarboxylic acid34622-39-4 5-Oxo-pyrrolidine-3-carboxylic acid methyl ester35309-35-4 Methyl 2-acetamidoacrylate35356-70-8

Elsewhere

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