6-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H22N2O3 — CID 60661976

IUPAC6-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CN(CCC#N)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-11(2)10-17(9-5-8-16)14(18)12-6-3-4-7-13(12)15(19)20/h3-4,11-13H,5-7,9-10H2,1-2H3,(H,19,20)
InChIKeyNJYQLUWSUQDIAR-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.05
Rot. Bonds6

About 6-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 60661976) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 6-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID60661976
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name6-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CN(CCC#N)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-11(2)10-17(9-5-8-16)14(18)12-6-3-4-7-13(12)15(19)20/h3-4,11-13H,5-7,9-10H2,1-2H3,(H,19,20)
InChIKeyNJYQLUWSUQDIAR-UHFFFAOYSA-N
XLogP2.05
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54876322
3-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784530
(1S,6R)-6-[2-methylpropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 58666340
N-(2-cyanoethyl)-5-methyl-N-(2-methylpropyl)oxolane-3-carboxamide
CID 114825528
(1S,6R)-6-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962165
(1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 36690462
N-(2-cyanoethyl)-2,2-dimethyl-N-(2-methylpropyl)propanamide
CID 60659898
(1S)-N-(2-cyanoethyl)-N-(3-methylbutyl)cyclohex-3-ene-1-carboxamide
CID 95330405
N-(2-cyanoethyl)-N-(2-methylpropyl)oxolane-2-carboxamide
CID 60654495
(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]propanoic acid
CID 78974760
(2S)-N-(2-cyanoethyl)-N-(2-methylpropyl)piperidine-2-carboxamide
CID 93375201
2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-cyclopropylacetic acid
CID 62711229

Frequently Asked Questions

What is the IUPAC name of 6-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 60661976) is 6-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(C)CN(CCC#N)C(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NJYQLUWSUQDIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(2)10-17(9-5-8-16)14(18)12-6-3-4-7-13(12)15(19)20/h3-4,11-13H,5-7,9-10H2,1-2H3,(H,19,20).
What are the key properties of 6-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 60661976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).