3-(3-methylpentanoylamino)cyclohexane-1-carboxylic acid

C13H23NO3 — CID 114873705

IUPAC3-(3-methylpentanoylamino)cyclohexane-1-carboxylic acid
SMILESCCC(C)CC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H23NO3/c1-3-9(2)7-12(15)14-11-6-4-5-10(8-11)13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOVFUEHDDHYOYPZ-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.18
Rot. Bonds5

About 3-(3-methylpentanoylamino)cyclohexane-1-carboxylic acid

3-(3-methylpentanoylamino)cyclohexane-1-carboxylic acid (PubChem CID 114873705) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-(3-methylpentanoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylpentanoylamino)cyclohexane-1-carboxylic acid
PubChem CID114873705
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-(3-methylpentanoylamino)cyclohexane-1-carboxylic acid
SMILESCCC(C)CC(=O)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C13H23NO3/c1-3-9(2)7-12(15)14-11-6-4-5-10(8-11)13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOVFUEHDDHYOYPZ-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[methyl(2-methylbutyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63044097
3-methyl-N-(3-methylcyclopentyl)pentanamide
CID 114875354
3-[[2-(butan-2-ylamino)acetyl]amino]cyclohexane-1-carboxylic acid
CID 63043134
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
CID 63044400
5-(cyclobutylamino)-3-methyl-5-oxopentanoic acid
CID 62965613
4-amino-3-methyl-N-(3-methylcyclohexyl)butanamide
CID 81071155
cis-(1S,3R)-3-(3-cyclohexylbutanoylamino)cyclopentane-1-carboxylic acid
CID 120676482
3-[[ethyl(2-ethylbutyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63043366
cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 95363190
3-methyl-N-piperidin-4-ylpentanamide
CID 112703814
3-(3-hydroxybutanoylamino)cyclohexane-1-carboxamide
CID 168729925
3-(3,4,4-trimethylpentanoylamino)cyclopentane-1-carboxylic acid
CID 66031744

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpentanoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(3-methylpentanoylamino)cyclohexane-1-carboxylic acid (CID 114873705) is 3-(3-methylpentanoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(3-methylpentanoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(3-methylpentanoylamino)cyclohexane-1-carboxylic acid is CCC(C)CC(=O)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(3-methylpentanoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is OVFUEHDDHYOYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-9(2)7-12(15)14-11-6-4-5-10(8-11)13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(3-methylpentanoylamino)cyclohexane-1-carboxylic acid?
3-(3-methylpentanoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpentanoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114873705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).