1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid

C13H23NO4 — CID 114230125

IUPAC1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCN(CCCO)C(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H23NO4/c1-14(8-5-9-15)11(16)10-13(12(17)18)6-3-2-4-7-13/h15H,2-10H2,1H3,(H,17,18)
InChIKeyNCJWKOCLHQRZQW-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.25
Rot. Bonds6

About 1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 114230125) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID114230125
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCN(CCCO)C(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H23NO4/c1-14(8-5-9-15)11(16)10-13(12(17)18)6-3-2-4-7-13/h15H,2-10H2,1H3,(H,17,18)
InChIKeyNCJWKOCLHQRZQW-UHFFFAOYSA-N
XLogP1.25
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[5-hydroxypentyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 107198577
1-[2-[methyl(pentyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43437254
1-[2-[methyl(propyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43437249
1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43437234
1-[2-[3-hydroxybutyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 113499545
1-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 63207757
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
1-[[[5-hydroxypentyl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 107201761
1-[2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 107478956
1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 60889868
1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43385413

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 114230125) is 1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid is CN(CCCO)C(=O)CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is NCJWKOCLHQRZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-14(8-5-9-15)11(16)10-13(12(17)18)6-3-2-4-7-13/h15H,2-10H2,1H3,(H,17,18).
What are the key properties of 1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-hydroxypropyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114230125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).