1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid

C13H20N2O3 — CID 43437234

IUPAC1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCN(CCC#N)C(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H20N2O3/c1-15(9-5-8-14)11(16)10-13(12(17)18)6-3-2-4-7-13/h2-7,9-10H2,1H3,(H,17,18)
InChIKeyORJRWQQDHTUTEH-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.78
Rot. Bonds5

About 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 43437234) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID43437234
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCN(CCC#N)C(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H20N2O3/c1-15(9-5-8-14)11(16)10-13(12(17)18)6-3-2-4-7-13/h2-7,9-10H2,1H3,(H,17,18)
InChIKeyORJRWQQDHTUTEH-UHFFFAOYSA-N
XLogP1.78
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[methyl(propyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43437249
1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 114230125
1-[2-[methyl(pentyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43437254
1-[2-[2-cyanoethyl(2-methoxyethyl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 63285133
1-[2-[3-hydroxybutyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 113499545
1-[2-[5-hydroxypentyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 107198577
1-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 63207757
1-(aminomethyl)-N-(2-cyanoethyl)-N-methylcyclohexane-1-carboxamide
CID 115437189
1-(aminomethyl)-N-(2-cyanoethyl)-N-methylcyclopentane-1-carboxamide
CID 115434739
1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-3-propylpiperidine-3-carboxylic acid
CID 63140475
1-[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43529142
1-[2-[methyl-[(2-methylcyclopropyl)methyl]amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 63880287

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 43437234) is 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid is CN(CCC#N)C(=O)CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is ORJRWQQDHTUTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-15(9-5-8-14)11(16)10-13(12(17)18)6-3-2-4-7-13/h2-7,9-10H2,1H3,(H,17,18).
What are the key properties of 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43437234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).