1-tert-Butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate

C₁₄H₂₃NO₅CAS 141642-82-2285.34 g/mol

Open in Covalent MOL file

Carbamate Ester Ketone

Properties

Molecular formula: C₁₄H₂₃NO₅
Molar mass: 285.34 g/mol
Exact mass: 285.1576 Da
logP: 1.77Crippen estimate
Polar surface area: 72.9 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 2

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

141642-82-2

SMILES

CCOC(=O)C1CCN(CCC1=O)C(=O)OC(C)(C)C

InChIKey

FGOJCPKOOGIRPA-UHFFFAOYSA-N

InChI

InChI=1S/C14H23NO5/c1-5-19-12(17)10-6-8-15(9-7-11(10)16)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3

Weigh it out

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Names and synonyms

1 names

Ethyl 1-boc-5-oxo-hexahydro-1H-azepine-4-carboxylate

Work with 1-tert-Butyl 4-ethyl 5-oxoazepane-1,4-dicarboxylate

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

1-tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate71233-25-580 % similar 1-(1,1-Dimethylethyl) 3-ethyl 4-oxo-1,3-piperidinedicarboxylate98977-34-580 % similar 1-tert-Butyl 4-ethyl piperidine-1,4-dicarboxylate142851-03-469 % similar 1-tert-Butyl 3-ethyl 4-oxopyrrolidine-1,3-dicarboxylate146256-98-665 % similar 1-(1,1-Dimethylethyl) 3-ethyl 1,3-pyrrolidinedicarboxylate170844-49-263 % similar tert-Butyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate479630-08-559 % similar Ethyl 1-boc-3-piperidinecarboxylate130250-54-358 % similar 1-tert-Butyl 3-methyl 4-oxopiperidine-1,3-dicarboxylate161491-24-358 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,2-Bis(1,1-dimethylethyl) (2S)-4-oxo-1,2-pyrrolidinedicarboxylate166410-05-5 Di-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate91229-91-3

Elsewhere

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