trans-1-Methyl-4-carboxy-5-(3-pyridyl)-2-pyrrolidinone

C₁₁H₁₂N₂O₃CAS 33224-01-0220.23 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Lactam

Properties

Molecular formula: C₁₁H₁₂N₂O₃
Molar mass: 220.23 g/mol
Exact mass: 220.0848 Da
logP: 0.69Crippen estimate
Polar surface area: 70.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2
Stereocentres: S, Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

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

Precautionary statements

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

Identifiers

CAS number

33224-01-0

SMILES

CN1[C@@H]([C@H](CC1=O)C(=O)O)C2=CN=CC=C2

InChIKey

DEYLVDCFTICBTB-WCBMZHEXSA-N

InChI

InChI=1S/C11H12N2O3/c1-13-9(14)5-8(11(15)16)10(13)7-3-2-4-12-6-7/h2-4,6,8,10H,5H2,1H3,(H,15,16)/t8-,10+/m0/s1

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Names and synonyms

1 names

rac-(2R,3R)-1-Methyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

Work with trans-1-Methyl-4-carboxy-5-(3-pyridyl)-2-pyrrolidinone

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

(-)-Nicotine hydrogen (+)-tartrate2624-48-847 % similar (-)-Nicotine hydrogen (+)-tartrate65-31-647 % similar 3-Amino-3-(pyridin-3-yl)propanoic acid62247-21-645 % similar L-3-Pyridylalanine64090-98-842 % similar (αR)-α-Amino-3-pyridinepropanoic acid70702-47-542 % similar cis-(1R,2S)-2-Phenylcyclopropane-1-carboxylic acid48126-51-837 % similar trans-2-Phenylcyclopropanecarboxylic acid939-90-237 % similar Boc-3-(3-pyridyl)-L-alanine117142-26-437 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(+-)-5-Hydroxytryptophan114-03-4 2-Oxo-1-benzimidazolinebutyric acid3273-68-5 1-(4-Nitrophenyl)piperidin-2-one38560-30-4 5-Hydroxytryptophan4350-09-8 (+-)-5-Hydroxytryptophan56-69-9 (+-)-5-Hydroxytryptophan72572-98-6

Elsewhere

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