Benzyl 1,4-diazepane-1-carboxylate

C₁₃H₁₈N₂O₂CAS 117009-97-9234.30 g/mol

Open in Covalent MOL file

Carbamate Secondary amine

Properties

Molecular formula: C₁₃H₁₈N₂O₂
Molar mass: 234.30 g/mol
Exact mass: 234.1368 Da
logP: 1.62Crippen estimate
Polar surface area: 41.6 Å²
H-bond donors / acceptors: 1 / 3
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 41 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

117009-97-9

SMILES

C1CNCCN(C1)C(=O)OCC2=CC=CC=C2

InChIKey

BXDQJVDEALOIQW-UHFFFAOYSA-N

InChI

InChI=1S/C13H18N2O2/c16-13(15-9-4-7-14-8-10-15)17-11-12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2

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

Names and synonyms

1 names

Benzyl 1-homopiperazinecarboxylate

Work with Benzyl 1,4-diazepane-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

Benzyl piperazine-1-carboxylate31166-44-691 % similar Benzyl 3-oxopiperazine-1-carboxylate78818-15-263 % similar Benzyl 4-oxo-1-piperidinecarboxylate19099-93-563 % similar Benzyl 3-oxopiperidine-1-carboxylate61995-20-862 % similar 1-Cbz-4-methylene-piperidine138163-12-961 % similar Benzyl (5r)-5-methyl-1,4-diazepane-1-carboxylate1001401-60-061 % similar N-(Benzyloxycarbonyl)-4-hydroxypiperidine95798-23-558 % similar Benzyl 3-pyrroline-1-carboxylate31970-04-457 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(R)-3-Amino-1-N-cbz-piperidine1044560-96-4 4-(4-Methyl-1-piperazinylmethyl)benzoic acid106261-48-7 (S)-2-(Aminomethyl)-1-cbz-pyrrolidine119020-03-0 4-Amino-piperidine-1-carboxylic acid benzyl ester120278-07-1 Lenacil2164-08-1 3-Cbz-aminopiperidine hcl31648-54-1 Phenylmethyl (3S)-3-methyl-1-piperazinecarboxylate612493-87-5 Phenylmethyl 3-amino-1-piperidinecarboxylate711002-74-3

Elsewhere

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