chempirical

1,1-Dimethylethyl N-[(1R,2S,5S)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl]carbamate

C14H27N3O3CAS 365998-36-3285.39 g/mol

Open in Covalent MOL file
NONH2NHOO
AmidePrimary amine

Properties

Molecular formula
C14H27N3O3
Molar mass
285.39 g/mol
Exact mass
285.2052 Da
logP
1.30Crippen estimate
Polar surface area
88.2 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2
Stereocentres
S, S, Rin SMILES atom order

Identifiers

CAS number
365998-36-3
SMILES
CN(C)C(=O)[C@H]1CC[C@H](N)[C@H](N=C(O)OC(C)(C)C)C1
InChIKey
JCHIBKSSZNWERE-GARJFASQSA-N
InChI
InChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)16-11-8-9(6-7-10(11)15)12(18)17(4)5/h9-11H,6-8,15H2,1-5H3,(H,16,19)/t9-,10-,11+/m0/s1

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Names and synonyms

4 names
  • Carbamic acid, N-[(1R,2S,5S)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl]-, 1,1-dimethylethyl ester
  • Carbamic acid, [(1R,2S,5S)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl]-, 1,1-dimethylethyl ester
  • tert-Butyl [(1R,2S,5S)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl]carbamate
  • [(1R,2S,5S)-2-Amino-5-[(dimethylamino)carbonyl]cyclohexyl]carbamic acid tert-butyl ester

Work with 1,1-Dimethylethyl N-[(1R,2S,5S)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl]carbamate

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

Ethanediamide impurity A1210348-34-756 % similar (1S,3R)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclopentanecarboxylic acid261165-05-346 % similar 4-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclohexanecarboxylic acid130309-46-545 % similar trans-4-[(tert-Butoxycarbonyl)amino]cyclohexanecarboxylic acid53292-89-045 % similar cis-4-(tert-Butoxycarbonylamino)cyclohexanecarboxylic acid53292-90-345 % similar Rel-(1R,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]cyclohexanecarboxylic acid222530-33-843 % similar 1,1-Dimethylethyl N-(4-aminocyclohexyl)carbamate195314-59-142 % similar N-[(1,1-Dimethylethoxy)carbonyl]-L-homoserine41088-86-242 % similar

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

Elsewhere

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