2-carbamoyl-1-methylcyclohexane-1-carboxylic acid

C9H15NO3 — CID 151708609

IUPAC2-carbamoyl-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1C(N)=O
InChIInChI=1S/C9H15NO3/c1-9(8(12)13)5-3-2-4-6(9)7(10)11/h6H,2-5H2,1H3,(H2,10,11)(H,12,13)
InChIKeyRGCAVGVWLNCSRF-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.75
Rot. Bonds2

About 2-carbamoyl-1-methylcyclohexane-1-carboxylic acid

2-carbamoyl-1-methylcyclohexane-1-carboxylic acid (PubChem CID 151708609) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-carbamoyl-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-carbamoyl-1-methylcyclohexane-1-carboxylic acid
PubChem CID151708609
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-carbamoyl-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1C(N)=O
InChIInChI=1S/C9H15NO3/c1-9(8(12)13)5-3-2-4-6(9)7(10)11/h6H,2-5H2,1H3,(H2,10,11)(H,12,13)
InChIKeyRGCAVGVWLNCSRF-UHFFFAOYSA-N
XLogP0.75
TPSA80.39 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 ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methane;1-methylcyclohexane-1,2-dicarboxylic acid
CID 173225702
1-methylcyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 159985709
(1S)-2,2-dimethylcyclohexane-1-carboxamide
CID 90019535
(2S)-2-amino-1-methylcyclohexane-1-carboxylic acid
CID 67285208
trans-(1S,2R)-2-amino-1-methylcycloheptane-1-carboxylic acid
CID 67314910
2-amino-1-methylcycloheptane-1-carboxylic acid
CID 67314913
2-benzoyl-1-methylcyclohexane-1-carboxylic acid
CID 13054541
2-(2-hydroxyethoxy)ethanol;1-methylcyclohexane-1,2-dicarboxylic acid
CID 70501702
trans-(1S,2R)-2-amino-1-methylcyclopentane-1-carboxylic acid
CID 55284582
(1R)-2-amino-1-methylcyclopentane-1-carboxylic acid
CID 129318014
1-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylic acid
CID 54542229
2-[[2-(hydroxyamino)-2-oxoethyl]-methylcarbamoyl]-1-methylcyclohexane-1-carboxylic acid
CID 57090701

Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-carbamoyl-1-methylcyclohexane-1-carboxylic acid (CID 151708609) is 2-carbamoyl-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-carbamoyl-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-carbamoyl-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1C(N)=O.
What is the InChIKey of 2-carbamoyl-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is RGCAVGVWLNCSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-9(8(12)13)5-3-2-4-6(9)7(10)11/h6H,2-5H2,1H3,(H2,10,11)(H,12,13).
What are the key properties of 2-carbamoyl-1-methylcyclohexane-1-carboxylic acid?
2-carbamoyl-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 185.22 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 151708609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).