[(2S)-1-(1-cyano-4-oxocyclohexyl)propan-2-yl] carbamate

C11H16N2O3 — CID 171404555

IUPAC[(2S)-1-(1-cyano-4-oxocyclohexyl)propan-2-yl] carbamate
SMILESC[C@@H](CC1(C#N)CCC(=O)CC1)OC(N)=O
InChIInChI=1S/C11H16N2O3/c1-8(16-10(13)15)6-11(7-12)4-2-9(14)3-5-11/h8H,2-6H2,1H3,(H2,13,15)/t8-/m0/s1
InChIKeyDEFOGKOATXLGGN-QMMMGPOBSA-N
MW224.26 g/mol
LogP1.51
Rot. Bonds3

About [(2S)-1-(1-cyano-4-oxocyclohexyl)propan-2-yl] carbamate

[(2S)-1-(1-cyano-4-oxocyclohexyl)propan-2-yl] carbamate (PubChem CID 171404555) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is [(2S)-1-(1-cyano-4-oxocyclohexyl)propan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1-(1-cyano-4-oxocyclohexyl)propan-2-yl] carbamate
PubChem CID171404555
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name[(2S)-1-(1-cyano-4-oxocyclohexyl)propan-2-yl] carbamate
SMILESC[C@@H](CC1(C#N)CCC(=O)CC1)OC(N)=O
InChIInChI=1S/C11H16N2O3/c1-8(16-10(13)15)6-11(7-12)4-2-9(14)3-5-11/h8H,2-6H2,1H3,(H2,13,15)/t8-/m0/s1
InChIKeyDEFOGKOATXLGGN-QMMMGPOBSA-N
XLogP1.51
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-cyano-7-oxononyl] N,N-ditritiocarbamate
CID 87665948
[1-(4-Acetylcyclohexyl)-2,2-dimethylpropyl] carbamate
CID 140689939
1-(1-Cyano-4-oxocyclohexyl)propan-2-yl carbamate
CID 174220896
(5-Cyano-1,2,2-trimethyl-4-oxocyclohexyl)methyl carbamate
CID 175544654
[(1R)-1-cyano-2-[(1S)-1-methyl-2-oxocyclohexyl]ethyl] acetate
CID 12020947
1-(2-Methoxypropyl)-2-oxocyclohexane-1-carbonitrile
CID 104170621
4-Methoxy-1-(2-oxopropyl)cyclohexanecarbonitrile
CID 176460520

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-cyano-4-oxocyclohexyl)propan-2-yl] carbamate?
The IUPAC name of [(2S)-1-(1-cyano-4-oxocyclohexyl)propan-2-yl] carbamate (CID 171404555) is [(2S)-1-(1-cyano-4-oxocyclohexyl)propan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1-(1-cyano-4-oxocyclohexyl)propan-2-yl] carbamate?
The canonical SMILES for [(2S)-1-(1-cyano-4-oxocyclohexyl)propan-2-yl] carbamate is C[C@@H](CC1(C#N)CCC(=O)CC1)OC(N)=O.
What is the InChIKey of [(2S)-1-(1-cyano-4-oxocyclohexyl)propan-2-yl] carbamate?
The InChIKey is DEFOGKOATXLGGN-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8(16-10(13)15)6-11(7-12)4-2-9(14)3-5-11/h8H,2-6H2,1H3,(H2,13,15)/t8-/m0/s1.
What are the key properties of [(2S)-1-(1-cyano-4-oxocyclohexyl)propan-2-yl] carbamate?
[(2S)-1-(1-cyano-4-oxocyclohexyl)propan-2-yl] carbamate has a molecular weight of 224.26 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1-cyano-4-oxocyclohexyl)propan-2-yl] carbamate is sourced from PubChem (CID 171404555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).