(3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid

C9H15NO3 — CID 54034306

IUPAC(3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCNC(=O)[C@H]1CCCC(C(=O)O)C1
InChIInChI=1S/C9H15NO3/c1-10-8(11)6-3-2-4-7(5-6)9(12)13/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)/t6-,7?/m0/s1
InChIKeyLHVBFKFQFNOQTM-PKPIPKONSA-N
MW185.22 g/mol
LogP0.62
Rot. Bonds2

About (3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid

(3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 54034306) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID54034306
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCNC(=O)[C@H]1CCCC(C(=O)O)C1
InChIInChI=1S/C9H15NO3/c1-10-8(11)6-3-2-4-7(5-6)9(12)13/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)/t6-,7?/m0/s1
InChIKeyLHVBFKFQFNOQTM-PKPIPKONSA-N
XLogP0.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
3-[3-(methylcarbamoyl)piperidine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 103551311
3-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 55236170
cyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene
CID 70371264
3-(3,3-dimethylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 115978031
3-(cyclobutylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63789913
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
5-(methylcarbamoyl)-8-[(4-methylcycloheptyl)carbamoyl]cyclononane-1,4-dicarboxylic acid
CID 129146280
3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 63782619
3-(2-methylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63783173
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
3-(oxan-4-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 55235400

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of (3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid (CID 54034306) is (3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for (3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid is CNC(=O)[C@H]1CCCC(C(=O)O)C1.
What is the InChIKey of (3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is LHVBFKFQFNOQTM-PKPIPKONSA-N. The full InChI is InChI=1S/C9H15NO3/c1-10-8(11)6-3-2-4-7(5-6)9(12)13/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)/t6-,7?/m0/s1.
What are the key properties of (3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid?
(3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 185.22 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 54034306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).