Benzyl (5r)-5-methyl-1,4-diazepane-1-carboxylate

C₁₄H₂₀N₂O₂CAS 1001401-60-0248.33 g/mol

Open in Covalent MOL file

Carbamate Secondary amine

Properties

Molecular formula: C₁₄H₂₀N₂O₂
Molar mass: 248.33 g/mol
Exact mass: 248.1525 Da
logP: 2.01Crippen estimate
Polar surface area: 41.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2
Stereocentres: Rin SMILES atom order

Identifiers

CAS number

1001401-60-0

SMILES

C[C@@H]1CCN(CCN1)C(=O)OCC2=CC=CC=C2

InChIKey

DQUGXUOXPVSJFN-GFCCVEGCSA-N

InChI

InChI=1S/C14H20N2O2/c1-12-7-9-16(10-8-15-12)14(17)18-11-13-5-3-2-4-6-13/h2-6,12,15H,7-11H2,1H3/t12-/m1/s1

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Names and synonyms

1 names

1H-1,4-Diazepine-1-carboxylic acid, hexahydro-5-methyl-, phenylmethyl ester, (5R)-

Work with Benzyl (5r)-5-methyl-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

Phenylmethyl (3S)-3-methyl-1-piperazinecarboxylate612493-87-580 % similar Benzyl 1,4-diazepane-1-carboxylate117009-97-961 % similar 4-Amino-piperidine-1-carboxylic acid benzyl ester120278-07-161 % similar N-(Benzyloxycarbonyl)-4-hydroxypiperidine95798-23-561 % similar 4-Formylpiperidine-1-carboxylic acid benzyl ester138163-08-360 % similar 3-Methyl 1-(phenylmethyl) 1,3-piperazinedicarboxylate129799-11-758 % similar Benzyl 4-(hydroxymethyl)piperidine-1-carboxylate122860-33-758 % similar N-Benzyloxycarbonyl-4-bromomethylpiperidine159275-17-958 % similar

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

Same formula

Pindolol13523-86-9 tert-Butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate171049-41-5 Phenylmethyl 3-(aminomethyl)-1-piperidinecarboxylate315717-76-1

Elsewhere

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