cis-(1R,3S)-N-tert-butyl-3-cyanocyclohexane-1-carboxamide

C12H20N2O — CID 130284939

IUPACcis-(1R,3S)-N-tert-butyl-3-cyanocyclohexane-1-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CCC[C@H](C#N)C1
InChIInChI=1S/C12H20N2O/c1-12(2,3)14-11(15)10-6-4-5-9(7-10)8-13/h9-10H,4-7H2,1-3H3,(H,14,15)/t9-,10+/m0/s1
InChIKeyKNBSTSILBZITCO-VHSXEESVSA-N
MW208.30 g/mol
LogP2.23
Rot. Bonds1

About cis-(1R,3S)-N-tert-butyl-3-cyanocyclohexane-1-carboxamide

cis-(1R,3S)-N-tert-butyl-3-cyanocyclohexane-1-carboxamide (PubChem CID 130284939) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is cis-(1R,3S)-N-tert-butyl-3-cyanocyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-N-tert-butyl-3-cyanocyclohexane-1-carboxamide
PubChem CID130284939
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Namecis-(1R,3S)-N-tert-butyl-3-cyanocyclohexane-1-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CCC[C@H](C#N)C1
InChIInChI=1S/C12H20N2O/c1-12(2,3)14-11(15)10-6-4-5-9(7-10)8-13/h9-10H,4-7H2,1-3H3,(H,14,15)/t9-,10+/m0/s1
InChIKeyKNBSTSILBZITCO-VHSXEESVSA-N
XLogP2.23
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-acetylcyclohexane-1-carbonitrile
CID 118513837
3-cyano-N-(dicyclopropylmethyl)cyclohexane-1-carboxamide
CID 130286029
N-tert-butylcyclooctanecarboxamide
CID 65022804
3-cyano-N-(oxetan-3-yl)cyclohexane-1-carboxamide
CID 130284996
trans-(1R,3R)-3-cyanocyclohexane-1-carboxamide
CID 89420960
lithium;3-cyanocyclohexane-1-carboxylic acid;hydroxide
CID 175765864
N-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide
CID 140623160
3-(3-aminopropyl)-N-tert-butylcyclohexane-1-carboxamide
CID 159180079
tert-butyl-[(1R,3R)-3-cyanocyclohexyl]carbamic acid
CID 67278135
N-tert-butylpiperidine-3-carboxamide;hydrochloride
CID 56832046
N-(3-cyanopentan-3-yl)cyclooctanecarboxamide
CID 65018271
3-(N-methoxy-C-methylcarbonimidoyl)cyclohexane-1-carbonitrile
CID 140887591

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-N-tert-butyl-3-cyanocyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-N-tert-butyl-3-cyanocyclohexane-1-carboxamide (CID 130284939) is cis-(1R,3S)-N-tert-butyl-3-cyanocyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-N-tert-butyl-3-cyanocyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-N-tert-butyl-3-cyanocyclohexane-1-carboxamide is CC(C)(C)NC(=O)[C@@H]1CCC[C@H](C#N)C1.
What is the InChIKey of cis-(1R,3S)-N-tert-butyl-3-cyanocyclohexane-1-carboxamide?
The InChIKey is KNBSTSILBZITCO-VHSXEESVSA-N. The full InChI is InChI=1S/C12H20N2O/c1-12(2,3)14-11(15)10-6-4-5-9(7-10)8-13/h9-10H,4-7H2,1-3H3,(H,14,15)/t9-,10+/m0/s1.
What are the key properties of cis-(1R,3S)-N-tert-butyl-3-cyanocyclohexane-1-carboxamide?
cis-(1R,3S)-N-tert-butyl-3-cyanocyclohexane-1-carboxamide has a molecular weight of 208.30 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-N-tert-butyl-3-cyanocyclohexane-1-carboxamide is sourced from PubChem (CID 130284939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).