chempirical

1,1-Dimethylethyl (1S,3S,5S)-3-(aminocarbonyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

C11H18N2O3CAS 361440-67-7226.28 g/mol

Open in Covalent MOL file
OONNH2O
Carbamate

Properties

Molecular formula
C11H18N2O3
Molar mass
226.28 g/mol
Exact mass
226.1317 Da
logP
1.92Crippen estimate
Polar surface area
73.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
1
Stereocentres
S, S, Sin SMILES atom order

Identifiers

CAS number
361440-67-7
SMILES
CC(C)(C)OC(=O)N1[C@H](C(=N)O)C[C@@H]2C[C@@H]21
InChIKey
VLAGXRRGXCNITB-FXQIFTODSA-N
InChI
InChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-7-4-6(7)5-8(13)9(12)14/h6-8H,4-5H2,1-3H3,(H2,12,14)/t6-,7-,8-/m0/s1

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Names and synonyms

2 names
  • 2-Azabicyclo[3.1.0]hexane-2-carboxylic acid, 3-(aminocarbonyl)-, 1,1-dimethylethyl ester, (1S,3S,5S)-
  • tert-Butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

Work with 1,1-Dimethylethyl (1S,3S,5S)-3-(aminocarbonyl)-2-azabicyclo[3.1.0]hexane-2-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

1,1-Dimethylethyl (2S)-2-(aminocarbonyl)-1-pyrrolidinecarboxylate35150-07-355 % similar 2-(1,1-Dimethylethyl) (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate291775-59-245 % similar tert-Butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate149771-44-841 % similar 1-(1,1-Dimethylethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate13726-69-740 % similar 1-(1,1-Dimethylethyl) (2S,4S)-4-fluoro-1,2-pyrrolidinedicarboxylate203866-13-140 % similar 1-(1,1-Dimethylethyl) (2S,4R)-4-fluoro-1,2-pyrrolidinedicarboxylate203866-14-240 % similar 1-Boc-azetidine-3-carboxylic acid142253-55-240 % similar Boc-N-me-ser-oh101772-29-639 % similar

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

Same formula

1,1-Dimethylethyl 7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate1234616-51-3 Amobarbital57-43-2 (±)-Pentobarbital76-74-4

Elsewhere

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