Methyl 1-benzylazetidine-2-carboxylate

C₁₂H₁₅NO₂CAS 18085-37-5205.26 g/mol

Open in Covalent MOL file

Ester Tertiary amine

Properties

Molecular formula: C₁₂H₁₅NO₂
Molar mass: 205.26 g/mol
Exact mass: 205.1103 Da
logP: 1.43Crippen estimate
Polar surface area: 29.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage100% 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

18085-37-5

SMILES

COC(=O)C1CCN1Cc1ccccc1

InChIKey

CTFFWKWHYDAMKP-UHFFFAOYSA-N

InChI

InChI=1S/C12H15NO2/c1-15-12(14)11-7-8-13(11)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3

Weigh it out

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

Names and synonyms

3 names

1-Benzyl-2-(methoxycarbonyl)azetidine
2-Azetidinecarboxylic acid, 1-(phenylmethyl)-, methyl ester
2-Azetidinecarboxylic acid, 1-benzyl-, methyl ester

Work with Methyl 1-benzylazetidine-2-carboxylate

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-carboxylate10315-06-762 % similar Methyl N-benzyl-3-pyrrolidinecarboxylate17012-21-459 % similar 4-(Phenylmethyl)-2-morpholinecarboxylic acid methyl ester135782-29-553 % similar Methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate51535-00-351 % similar Ethyl 1,4-dibenzylpiperazine-2-carboxylate72351-59-851 % similar 1-Benzyl-4-oxo-3-piperidinecarboxylic acid methyl ester monohydrochloride3939-01-350 % similar Methyl (2R)-1-(triphenylmethyl)aziridine-2-carboxylate160233-42-149 % similar Methyl (S)-(-)-1-trityl-2-aziridine-75154-68-649 % similar

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

Same formula

N-Phenyl-isobutyloylacetamide124401-38-3 Methyl 4-pyrrolidin-1-ylbenzoate129414-26-2 4-Piperidin-1-yl-benzoic acid22090-24-0 3,4-Diethoxybenzeneacetonitrile27472-21-5 N-Benzyl-L-proline31795-93-4 4-Phenyl-4-piperidinecarboxylic acid3627-45-0 4′-Morpholinoacetophenone39910-98-0 N-Benzyl-3-pyrrolidinecarboxylic acid5731-18-0

Elsewhere

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