cis-(1S,2R)-2-(2-cyanoethylcarbamoyl)cyclohexane-1-carboxylic acid

C11H16N2O3 — CID 93317766

IUPACcis-(1S,2R)-2-(2-cyanoethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESN#CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C11H16N2O3/c12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(15)16/h8-9H,1-5,7H2,(H,13,14)(H,15,16)/t8-,9+/m1/s1
InChIKeyXZRJLGZGMNLNTI-BDAKNGLRSA-N
MW224.26 g/mol
LogP0.91
Rot. Bonds4

About cis-(1S,2R)-2-(2-cyanoethylcarbamoyl)cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-(2-cyanoethylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 93317766) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is cis-(1S,2R)-2-(2-cyanoethylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(2-cyanoethylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID93317766
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Namecis-(1S,2R)-2-(2-cyanoethylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESN#CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C11H16N2O3/c12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(15)16/h8-9H,1-5,7H2,(H,13,14)(H,15,16)/t8-,9+/m1/s1
InChIKeyXZRJLGZGMNLNTI-BDAKNGLRSA-N
XLogP0.91
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid
CID 103829449
cis-(1S,2R)-2-(2-acetamidoethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 42302869
2-(2-cyclobutylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 115752919
cis-(1S,2R)-2-(4-aminobutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 93367078
2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 61403958
2-[2-(2-methylpropanoylamino)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 60934525
2-(2-cyclopentylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120975015
2-(decylcarbamoyl)cyclohexane-1-carboxylic acid
CID 5139462
2-[2-(methanesulfonamido)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 43546075
2-(2,2,2-trifluoroethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 43396587
cis-(1R,2S)-2-(cyclohexylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 40637638
cis-(1S,2R)-2-(6-hydroxyhexylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114093307

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(2-cyanoethylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(2-cyanoethylcarbamoyl)cyclohexane-1-carboxylic acid (CID 93317766) is cis-(1S,2R)-2-(2-cyanoethylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(2-cyanoethylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(2-cyanoethylcarbamoyl)cyclohexane-1-carboxylic acid is N#CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-(2-cyanoethylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is XZRJLGZGMNLNTI-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H16N2O3/c12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(15)16/h8-9H,1-5,7H2,(H,13,14)(H,15,16)/t8-,9+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(2-cyanoethylcarbamoyl)cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-(2-cyanoethylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 0.91, 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-(2-cyanoethylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 93317766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).