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

C14H25NO4 — CID 113499545

IUPAC1-[2-[3-hydroxybutyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCC(O)CCN(C)C(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H25NO4/c1-11(16)6-9-15(2)12(17)10-14(13(18)19)7-4-3-5-8-14/h11,16H,3-10H2,1-2H3,(H,18,19)
InChIKeyJYVQBJVRSNGGJC-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.64
Rot. Bonds6

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

1-[2-[3-hydroxybutyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 113499545) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[2-[3-hydroxybutyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-hydroxybutyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID113499545
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name1-[2-[3-hydroxybutyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCC(O)CCN(C)C(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H25NO4/c1-11(16)6-9-15(2)12(17)10-14(13(18)19)7-4-3-5-8-14/h11,16H,3-10H2,1-2H3,(H,18,19)
InChIKeyJYVQBJVRSNGGJC-UHFFFAOYSA-N
XLogP1.64
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
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(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43437234
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-[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-[2-(2-hydroxypropylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 54868105
1-[2-[butan-2-yl(butyl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 60662129
1-[2-oxo-2-(propan-2-ylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529300
1-(3-aminobutyl)cyclohexane-1-carboxylic acid
CID 174943817

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-hydroxybutyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-[3-hydroxybutyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 113499545) is 1-[2-[3-hydroxybutyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[3-hydroxybutyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-[3-hydroxybutyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid is CC(O)CCN(C)C(=O)CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[2-[3-hydroxybutyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is JYVQBJVRSNGGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-11(16)6-9-15(2)12(17)10-14(13(18)19)7-4-3-5-8-14/h11,16H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 1-[2-[3-hydroxybutyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-[3-hydroxybutyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-hydroxybutyl(methyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 113499545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).