3-Oxo-azetidine-1-carboxylic acid tert-butyl ester

C₈H₁₃NO₃CAS 398489-26-4171.20 g/mol

Open in Covalent MOL file

Carbamate Ketone

Properties

Molecular formula: C₈H₁₃NO₃
Molar mass: 171.20 g/mol
Exact mass: 171.0895 Da
logP: 0.81Crippen estimate
Polar surface area: 46.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed97.8% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage95.6% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 45 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

398489-26-4

SMILES

CC(C)(C)OC(=O)N1CC(=O)C1

InChIKey

VMKIXWAFFVLJCK-UHFFFAOYSA-N

InChI

InChI=1S/C8H13NO3/c1-8(2,3)12-7(11)9-4-6(10)5-9/h4-5H2,1-3H3

Weigh it out

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

Names and synonyms

10 names

tert-Butyl 3-oxoazetidine-1-carboxylate
1-Azetidinecarboxylic acid, 3-oxo-, 1,1-dimethylethyl ester
3-Oxoazetidine-1-carboxylic acid tert-butyl ester
1-tert-Butoxycarbonyl-3-azetidinone
1-(tert-Butoxycarbonyl)-3-oxoazetidine
1-Boc-3-oxoazetidine
1-Boc-azetidin-3-one
N-Boc-azetidin-3-one
3-Boc-azetidinone
N-(tert-Butoxycarbonyl)-3-oxoazetidine

Work with 3-Oxo-azetidine-1-carboxylic acid tert-butyl ester

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

3-Oxopyrrolidine-1-carboxylic acid tert-butyl ester101385-93-773 % similar tert-Butyl 4-oxopiperidine-1-carboxylate79099-07-367 % similar N-(tert-Butoxycarbonyl)iminodiacetic Acid56074-20-565 % similar tert-Butyl 6-oxo-2-azaspiro(3.3)heptane-2-carboxylate1181816-12-563 % similar 1,1-Dimethylethyl 1-pyrrolidinecarboxylate86953-79-962 % similar cis-tert-Butyl 5-oxohexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate146231-54-161 % similar N-Boc-hexahydro-5-oxocyclopenta[C]pyrrole148404-28-861 % similar N-(tert-Butoxycarbonyl)-2,5-dihydro-1H-pyrrole73286-70-160 % similar

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

Same formula

(αS)-α-Ethyl-2-oxo-1-pyrrolidineacetic acid102849-49-0 Levetiracetam acid103833-72-3 1-Acetylpiperidine-4-carboxylic acid25503-90-6 1-(Ethoxycarbonyl)-4-piperidone29976-53-2 3-Carbethoxy-2-piperidone3731-16-6 N-Butyryl-L-homoserine lactone67605-85-0 4-Oxo-piperidine-3-carboxylic acid ethyl ester67848-59-3

Elsewhere

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