tert-butyl N-[(1S,2R)-1-cyano-2-methylcyclohexyl]carbamate

C13H22N2O2 — CID 97416660

IUPACtert-butyl N-[(1S,2R)-1-cyano-2-methylcyclohexyl]carbamate
SMILESC[C@@H]1CCCC[C@]1(C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O2/c1-10-7-5-6-8-13(10,9-14)15-11(16)17-12(2,3)4/h10H,5-8H2,1-4H3,(H,15,16)/t10-,13-/m1/s1
InChIKeyFAPCMGQEOQZPCR-ZWNOBZJWSA-N
MW238.33 g/mol
LogP2.98
Rot. Bonds1

About tert-butyl N-[(1S,2R)-1-cyano-2-methylcyclohexyl]carbamate

tert-butyl N-[(1S,2R)-1-cyano-2-methylcyclohexyl]carbamate (PubChem CID 97416660) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-1-cyano-2-methylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-1-cyano-2-methylcyclohexyl]carbamate
PubChem CID97416660
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nametert-butyl N-[(1S,2R)-1-cyano-2-methylcyclohexyl]carbamate
SMILESC[C@@H]1CCCC[C@]1(C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O2/c1-10-7-5-6-8-13(10,9-14)15-11(16)17-12(2,3)4/h10H,5-8H2,1-4H3,(H,15,16)/t10-,13-/m1/s1
InChIKeyFAPCMGQEOQZPCR-ZWNOBZJWSA-N
XLogP2.98
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R,2R)-1-carbamoyl-2-methylcyclohexyl]carbamate
CID 95903186
tert-butyl N-(1-carbamoyl-2-methylcyclohexyl)carbamate
CID 86778100
tert-butyl N-(1,2-dimethylcyclopentyl)carbamate
CID 118317015
tert-butyl N-[1-[(1-cyanocyclopropyl)carbamoyl]cycloheptyl]carbamate
CID 140895251
tert-butyl N-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]cyclohexyl]carbamate
CID 174499135
tert-butyl N-(1-cyano-2,2-difluorocyclopropyl)carbamate
CID 45158925
trans-(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylcyclohexane-1-carboxylic acid
CID 154707290
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144
2,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 64756805
tert-butyl N-(2,2-difluorocyclohexyl)carbamate
CID 70317429
tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 136590338
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-1-cyano-2-methylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-1-cyano-2-methylcyclohexyl]carbamate (CID 97416660) is tert-butyl N-[(1S,2R)-1-cyano-2-methylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-1-cyano-2-methylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-1-cyano-2-methylcyclohexyl]carbamate is C[C@@H]1CCCC[C@]1(C#N)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,2R)-1-cyano-2-methylcyclohexyl]carbamate?
The InChIKey is FAPCMGQEOQZPCR-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-10-7-5-6-8-13(10,9-14)15-11(16)17-12(2,3)4/h10H,5-8H2,1-4H3,(H,15,16)/t10-,13-/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-1-cyano-2-methylcyclohexyl]carbamate?
tert-butyl N-[(1S,2R)-1-cyano-2-methylcyclohexyl]carbamate has a molecular weight of 238.33 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-1-cyano-2-methylcyclohexyl]carbamate is sourced from PubChem (CID 97416660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).