chempirical

1,1-Dimethylethyl N-[(1S)-4-cyano-2,3-dihydro-1H-inden-1-yl]carbamate

C15H18N2O2CAS 1306763-31-4258.32 g/mol

Open in Covalent MOL file
OONHN
Nitrile

Properties

Molecular formula
C15H18N2O2
Molar mass
258.32 g/mol
Exact mass
258.1368 Da
logP
3.27Crippen estimate
Polar surface area
65.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
1306763-31-4
SMILES
CC(C)(C)OC(O)=N[C@H]1CCc2c(C#N)cccc21
InChIKey
LBHMMDUJKBJVQI-ZDUSSCGKSA-N
InChI
InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-13-8-7-11-10(9-16)5-4-6-12(11)13/h4-6,13H,7-8H2,1-3H3,(H,17,18)/t13-/m0/s1

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Names and synonyms

2 names
  • Carbamic acid, N-[(1S)-4-cyano-2,3-dihydro-1H-inden-1-yl]-, 1,1-dimethylethyl ester
  • (s)-tert-Butyl (4-cyano-2,3-dihydro-1H-inden-1-yl)carbamate

Work with 1,1-Dimethylethyl N-[(1S)-4-cyano-2,3-dihydro-1H-inden-1-yl]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

(βR)-2-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269726-80-949 % similar (βS)-2-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270065-83-349 % similar 1,1-Dimethylethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate102089-74-749 % similar β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepropanoic acid14676-01-846 % similar 1,1-Dimethylethyl N-[(1R)-1-(hydroxymethyl)-2,2-diphenylethyl]carbamate155836-48-945 % similar 3-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine131980-30-844 % similar 3-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine205445-56-344 % similar (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepentanoic acid218608-83-443 % similar

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

Same formula

2,2-Bis(3-amino-4-hydroxyphenyl)propane1220-78-6

Elsewhere

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