chempirical

Benzyl 1,4-diazepane-1-carboxylate

C13H18N2O2CAS 117009-97-9234.30 g/mol

Open in Covalent MOL file
NHNOO
CarbamateSecondary 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 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

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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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 4-oxo-1-piperidinecarboxylate19099-93-563 % similar Benzyl 3-oxopiperidine-1-carboxylate61995-20-862 % 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 Benzyl 3-oxopyrrolidine-1-carboxylate130312-02-657 % similar 4-Formylpiperidine-1-carboxylic acid benzyl ester138163-08-357 % similar Benzyl 4-(hydroxymethyl)piperidine-1-carboxylate122860-33-756 % 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 Phenylmethyl (3S)-3-methyl-1-piperazinecarboxylate612493-87-5 Phenylmethyl 3-amino-1-piperidinecarboxylate711002-74-3

Elsewhere

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