Methyl N-benzyl-3-pyrrolidinecarboxylate

C₁₃H₁₇NO₂CAS 17012-21-4219.28 g/mol

Open in Covalent MOL file

Ester Tertiary amine

Properties

Molecular formula: C₁₃H₁₇NO₂
Molar mass: 219.28 g/mol
Exact mass: 219.1259 Da
logP: 1.68Crippen estimate
Polar surface area: 29.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

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

Aggregated from the 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

17012-21-4

SMILES

COC(=O)C1CCN(C1)CC2=CC=CC=C2

InChIKey

GDWFCUOFVSNTTG-UHFFFAOYSA-N

InChI

InChI=1S/C13H17NO2/c1-16-13(15)12-7-8-14(10-12)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3

Weigh it out

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

Names and synonyms

1 names

Methyl 1-benzylpyrrolidine-3-carboxylate

Work with Methyl N-benzyl-3-pyrrolidinecarboxylate

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

Methyl 1-benzylpiperidine-4-carboxylate10315-06-784 % similar Ethyl 1-benzylpyrrolidine-3-carboxylate5747-92-272 % similar 4-(Phenylmethyl)-2-morpholinecarboxylic acid methyl ester135782-29-564 % similar Ethyl 1-benzylpiperidine-3-carboxylate72551-53-262 % similar 1-Benzyl-pyrrolidine-3-carboxylic acid amide115687-29-160 % similar N-Benzyl-3-pyrrolidinecarboxylic acid5731-18-060 % similar Methyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride3939-01-360 % similar Ethyl 1-(phenylmethyl)-4-piperidinecarboxylate24228-40-860 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Benzylpiperidine-4-carboxylic acid10315-07-8 α-Phenyl-2-piperidineacetic acid19395-41-6 2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile20850-49-1 cis-3-Hexenyl anthranilate65405-76-7 Cyclohexyl anthranilate7779-16-0

Elsewhere

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