tert-Butyl 3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate

C₁₂H₂₁NO₄CAS 158602-35-8243.30 g/mol

Open in Covalent MOL file

Carbamate Ester

Properties

Molecular formula: C₁₂H₂₁NO₄
Molar mass: 243.30 g/mol
Exact mass: 243.1471 Da
logP: 1.81Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 0 / 4
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

158602-35-8

SMILES

CCOC(=O)CC1CN(C1)C(=O)OC(C)(C)C

InChIKey

HTYZZXUWPRCEIN-UHFFFAOYSA-N

InChI

InChI=1S/C12H21NO4/c1-5-16-10(14)6-9-7-13(8-9)11(15)17-12(2,3)4/h9H,5-8H2,1-4H3

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Names and synonyms

1 names

1-Boc-3-azetidineacetic acid ethyl ester

Work with tert-Butyl 3-(2-ethoxy-2-oxoethyl)azetidine-1-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

Ethyl 1-[(1,1-dimethylethoxy)carbonyl]-4-piperidineacetate135716-09-576 % similar tert-Butyl 3-((methoxycarbonyl)methyl) azetidine-1-carboxylate497160-14-270 % similar [1-(tert-Butoxycarbonyl)azetidin-3-yl]acetic acid183062-96-660 % similar 1-(1,1-Dimethylethyl) 3-ethyl 1,3-pyrrolidinedicarboxylate170844-49-257 % similar tert-Butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate479630-08-556 % similar 1-Boc-azetidine-3-ylmethanol142253-56-356 % similar 1-Boc-3-(aminomethyl)azetidine325775-44-856 % similar Ethyl 1-boc-3-piperidinecarboxylate130250-54-355 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(1,1-Dimethylethyl) (2S)-4,4-dimethyl-1,2-pyrrolidinedicarboxylate1001353-87-2 Boc-L-cyclopentylglycine109183-72-4 1-tert-Butoxycarbonylamino-cyclohexanecarboxylic acid115951-16-1 1-(1,1-Dimethylethyl) 4-methyl 1,4-piperidinedicarboxylate124443-68-1 4-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclohexanecarboxylic acid130309-46-5 Methyl N-boc-piperidine-3-carboxylate148763-41-1 [1-(tert-Butoxycarbonyl)piperidin-4-yl]acetic acid157688-46-5 1-tert-Butyl 2-methyl piperidine-1,2-dicarboxylate167423-93-0

Elsewhere

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