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

Hazards

Not classified as hazardous under GHS by 106 ECHA notifiers. Aggregated from 106 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

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

N-Boc-L-trans-4,5-methanoproline197142-34-071 % similar 1,1-Dimethylethyl (2S)-2-(aminocarbonyl)-1-pyrrolidinecarboxylate35150-07-355 % similar (1R,3S,4S)-2-(tert-Butoxycarbonyl)-2-azabicyclo(2.2.1)heptane-3-carboxylic acid291775-59-245 % similar tert-Butyl 3-endo-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate143557-91-945 % similar 3,6-Diazabicyclo[3.1.1]heptane-6-carboxylic acid tert-butyl ester869494-16-644 % similar rac-tert-Butyl (1R,3S,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate207405-68-342 % similar N-Boc-exo-3-aminotropane744183-20-842 % similar tert-Butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate149771-44-841 % 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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