tert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate

C18H22N2O3 — CID 169100257

IUPACtert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(c2cccc(C#N)c2)CCCCC1=O
InChIInChI=1S/C18H22N2O3/c1-17(2,3)23-16(22)20-18(10-5-4-9-15(18)21)14-8-6-7-13(11-14)12-19/h6-8,11H,4-5,9-10H2,1-3H3,(H,20,22)/t18-/m1/s1
InChIKeyYFOMMIOOSMLAGE-GOSISDBHSA-N
MW314.39 g/mol
LogP3.42
Rot. Bonds2

About tert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate

tert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate (PubChem CID 169100257) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate
PubChem CID169100257
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nametert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(c2cccc(C#N)c2)CCCCC1=O
InChIInChI=1S/C18H22N2O3/c1-17(2,3)23-16(22)20-18(10-5-4-9-15(18)21)14-8-6-7-13(11-14)12-19/h6-8,11H,4-5,9-10H2,1-3H3,(H,20,22)/t18-/m1/s1
InChIKeyYFOMMIOOSMLAGE-GOSISDBHSA-N
XLogP3.42
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-oxo-1-[3-(trifluoromethoxy)phenyl]cyclohexyl]carbamate
CID 139573428
tert-butyl N-[1-[3-chloro-5-(trifluoromethoxy)phenyl]-2-oxocyclohexyl]carbamate
CID 139573486
tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate
CID 46856381
tert-butyl N-[1-(4-cyano-2-fluorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
CID 139573283
tert-butyl N-[3-hydroxy-2-oxo-1-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamate
CID 139573668
3-(1-methylcyclopentyl)benzonitrile
CID 23371913
tert-butyl N-[1-(3-aminophenyl)cyclobutyl]carbamate
CID 22981091
tert-butyl N-[3-(5-cyano-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 164907682
tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 139115237
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid
CID 172639068
tert-butyl N-[N-(3-cyanophenyl)-C-methylcarbonimidoyl]carbamate
CID 137215069
methyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]carbamate
CID 153325940

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate (CID 169100257) is tert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@]1(c2cccc(C#N)c2)CCCCC1=O.
What is the InChIKey of tert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate?
The InChIKey is YFOMMIOOSMLAGE-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-17(2,3)23-16(22)20-18(10-5-4-9-15(18)21)14-8-6-7-13(11-14)12-19/h6-8,11H,4-5,9-10H2,1-3H3,(H,20,22)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate?
tert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate has a molecular weight of 314.39 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(3-cyanophenyl)-2-oxocyclohexyl]carbamate is sourced from PubChem (CID 169100257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).