cis-(1S,2R)-2-N-[(S)-cyano(cyclopropyl)methyl]cyclohexane-1,2-dicarboxamide

C13H19N3O2 — CID 20740195

IUPACcis-(1S,2R)-2-N-[(S)-cyano(cyclopropyl)methyl]cyclohexane-1,2-dicarboxamide
SMILESN#C[C@@H](NC(=O)[C@@H]1CCCC[C@@H]1C(N)=O)C1CC1
InChIInChI=1S/C13H19N3O2/c14-7-11(8-5-6-8)16-13(18)10-4-2-1-3-9(10)12(15)17/h8-11H,1-6H2,(H2,15,17)(H,16,18)/t9-,10+,11+/m0/s1
InChIKeyWGPPNKLNWTYWCK-HBNTYKKESA-N
MW249.31 g/mol
LogP0.70
Rot. Bonds4

About cis-(1S,2R)-2-N-[(S)-cyano(cyclopropyl)methyl]cyclohexane-1,2-dicarboxamide

cis-(1S,2R)-2-N-[(S)-cyano(cyclopropyl)methyl]cyclohexane-1,2-dicarboxamide (PubChem CID 20740195) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is cis-(1S,2R)-2-N-[(S)-cyano(cyclopropyl)methyl]cyclohexane-1,2-dicarboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-N-[(S)-cyano(cyclopropyl)methyl]cyclohexane-1,2-dicarboxamide
PubChem CID20740195
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Namecis-(1S,2R)-2-N-[(S)-cyano(cyclopropyl)methyl]cyclohexane-1,2-dicarboxamide
SMILESN#C[C@@H](NC(=O)[C@@H]1CCCC[C@@H]1C(N)=O)C1CC1
InChIInChI=1S/C13H19N3O2/c14-7-11(8-5-6-8)16-13(18)10-4-2-1-3-9(10)12(15)17/h8-11H,1-6H2,(H2,15,17)(H,16,18)/t9-,10+,11+/m0/s1
InChIKeyWGPPNKLNWTYWCK-HBNTYKKESA-N
XLogP0.70
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[cyano(cyclopropyl)methyl]cyclopentanecarboxamide
CID 63821048
trans-(1R,2R)-N-[cyano(cyclopropyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 131201811
N-[cyano(cyclohexyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 61365534
N-[(R)-cyano(oxan-4-yl)methyl]cyclohexanecarboxamide
CID 144828396
cis-(1S,2R)-2-N-[(1S)-1-cyano-3-morpholin-4-ylpropyl]cyclohexane-1,2-dicarboxamide
CID 20740282
N-[(S)-cyano(cyclopropyl)methyl]-2-methylpropanamide
CID 170087415
N-[cyano(cyclopropyl)methyl]-2,2-difluoroacetamide
CID 103513774
methyl N-[cyano(cyclohexyl)methyl]carbamate
CID 61124825
cis-(1S,2R)-2-N-[(2S)-1,4-dihydroxybutan-2-yl]cyclohexane-1,2-dicarboxamide
CID 69205945
N-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-3,4,5-trimethoxybenzamide
CID 18417109
N-[cyano(cyclohexyl)methyl]-1-cyclohexylpyrrolidine-3-carboxamide
CID 127415284
N-[cyano(cyclohexyl)methyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309839

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-N-[(S)-cyano(cyclopropyl)methyl]cyclohexane-1,2-dicarboxamide?
The IUPAC name of cis-(1S,2R)-2-N-[(S)-cyano(cyclopropyl)methyl]cyclohexane-1,2-dicarboxamide (CID 20740195) is cis-(1S,2R)-2-N-[(S)-cyano(cyclopropyl)methyl]cyclohexane-1,2-dicarboxamide.
What is the SMILES notation for cis-(1S,2R)-2-N-[(S)-cyano(cyclopropyl)methyl]cyclohexane-1,2-dicarboxamide?
The canonical SMILES for cis-(1S,2R)-2-N-[(S)-cyano(cyclopropyl)methyl]cyclohexane-1,2-dicarboxamide is N#C[C@@H](NC(=O)[C@@H]1CCCC[C@@H]1C(N)=O)C1CC1.
What is the InChIKey of cis-(1S,2R)-2-N-[(S)-cyano(cyclopropyl)methyl]cyclohexane-1,2-dicarboxamide?
The InChIKey is WGPPNKLNWTYWCK-HBNTYKKESA-N. The full InChI is InChI=1S/C13H19N3O2/c14-7-11(8-5-6-8)16-13(18)10-4-2-1-3-9(10)12(15)17/h8-11H,1-6H2,(H2,15,17)(H,16,18)/t9-,10+,11+/m0/s1.
What are the key properties of cis-(1S,2R)-2-N-[(S)-cyano(cyclopropyl)methyl]cyclohexane-1,2-dicarboxamide?
cis-(1S,2R)-2-N-[(S)-cyano(cyclopropyl)methyl]cyclohexane-1,2-dicarboxamide has a molecular weight of 249.31 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-N-[(S)-cyano(cyclopropyl)methyl]cyclohexane-1,2-dicarboxamide is sourced from PubChem (CID 20740195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).