chempirical

tert-Butyl 1,4-diazepane-1-carboxylate

C10H20N2O2CAS 112275-50-0200.28 g/mol

Open in Covalent MOL file
OONNH
CarbamateSecondary amine

Properties

Molecular formula
C10H20N2O2
Molar mass
200.28 g/mol
Exact mass
200.1525 Da
logP
1.22Crippen estimate
Polar surface area
41.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0

Identifiers

CAS number
112275-50-0
SMILES
CC(C)(C)OC(=O)N1CCCNCC1
InChIKey
WDPWEXWMQDRXAL-UHFFFAOYSA-N
InChI
InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12/h11H,4-8H2,1-3H3

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Names and synonyms

1 names
  • 1-Boc-hexahydro-1,4-diazepine

Work with tert-Butyl 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

N-Boc-piperazine57260-71-687 % similar 1,1-Dimethylethyl 1-pyrrolidinecarboxylate86953-79-971 % similar 1,1-Dimethylethyl 1-piperidinecarboxylate75844-69-869 % similar tert-Butyl 2,9-diazaspiro(5.5)undecane-9-carboxylate1023595-19-863 % similar N-Boc-diethanolamine103898-11-956 % similar N-Boc-N,N-bis(2-chloroethyl)amine118753-70-156 % similar tert-Butyl 4-oxopiperidine-1-carboxylate79099-07-356 % similar tert-Butyl 2,7-diazaspiro(3.5)nonane-7-carboxylate hydrochloride1023301-84-954 % similar

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

Same formula

tert-Butyl N-[(1R,3R)-3-aminocyclopentyl]carbamate1009075-44-8 tert-Butyl3-((methylamino)methyl)azetidine-1-carboxylate1049730-81-5 3-(N-Boc-methylaminomethyl)azetidine1053655-53-0 (S)-1-N-Boc-2-(aminomethyl)pyrrolidine119020-01-8 tert-Butyl 3-methylpiperazine-1-carboxylate120737-59-9 tert-Butyl 2-methylpiperazine-1-carboxylate120737-78-2 1,1-Dimethylethyl (3S)-3-(methylamino)-1-pyrrolidinecarboxylate147081-59-2 1,1-Dimethylethyl (2S)-2-methyl-1-piperazinecarboxylate169447-70-5

Elsewhere

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