3-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid

C15H24N2O3 — CID 63784530

IUPAC3-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)CN(CCC#N)C(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C15H24N2O3/c1-11(2)10-17(8-4-7-16)14(18)12-5-3-6-13(9-12)15(19)20/h11-13H,3-6,8-10H2,1-2H3,(H,19,20)
InChIKeyAEHQUHSXQKEKRS-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.28
Rot. Bonds6

About 3-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid

3-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 63784530) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID63784530
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name3-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)CN(CCC#N)C(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C15H24N2O3/c1-11(2)10-17(8-4-7-16)14(18)12-5-3-6-13(9-12)15(19)20/h11-13H,3-6,8-10H2,1-2H3,(H,19,20)
InChIKeyAEHQUHSXQKEKRS-UHFFFAOYSA-N
XLogP2.28
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54876322
N-(2-cyanoethyl)-5-methyl-N-(2-methylpropyl)oxolane-3-carboxamide
CID 114825528
6-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60661976
N-(2-cyanoethyl)-N-(2-methylpropyl)oxolane-2-carboxamide
CID 60654495
(2S)-N-(2-cyanoethyl)-N-(2-methylpropyl)piperidine-2-carboxamide
CID 93375201
N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 60963195
3-amino-N,N-bis(2-methylpropyl)cyclohexane-1-carboxamide
CID 55134536
3-[bis(2-hydroxyethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63783484
3-[2-hydroxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784368
3-[ethyl(2-ethylbutyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784340
3-[methyl(2-methylbutyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63789915
3-amino-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)cyclohexane-1-carboxamide
CID 55135498

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 63784530) is 3-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid is CC(C)CN(CCC#N)C(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is AEHQUHSXQKEKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-11(2)10-17(8-4-7-16)14(18)12-5-3-6-13(9-12)15(19)20/h11-13H,3-6,8-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid?
3-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63784530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).