2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid

C12H21NO3 — CID 120545841

IUPAC2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid
SMILESCCCC(=O)NC1(C)CCCCC1C(=O)O
InChIInChI=1S/C12H21NO3/c1-3-6-10(14)13-12(2)8-5-4-7-9(12)11(15)16/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPJBFWIAXQXHAIA-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.94
Rot. Bonds4

About 2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid

2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid (PubChem CID 120545841) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid
PubChem CID120545841
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid
SMILESCCCC(=O)NC1(C)CCCCC1C(=O)O
InChIInChI=1S/C12H21NO3/c1-3-6-10(14)13-12(2)8-5-4-7-9(12)11(15)16/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPJBFWIAXQXHAIA-UHFFFAOYSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]cyclohexane-1-carboxylic acid
CID 120546470
2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120546506
2-[(2-butan-2-yloxyacetyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546535
2-[3-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120546495
2-methyl-2-[[2-(4-methylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120546221
2-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120546085
2-[3-(1H-indol-3-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120546197
2-methyl-2-[3-(2-methylpyrazol-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 120546524
2-[3-(2,5-dimethoxyphenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120545156
2-[[2-(2-ethylphenoxy)acetyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546195
2-[(3-ethylthiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546463
2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120545195

Frequently Asked Questions

What is the IUPAC name of 2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid (CID 120545841) is 2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid is CCCC(=O)NC1(C)CCCCC1C(=O)O.
What is the InChIKey of 2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is PJBFWIAXQXHAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-6-10(14)13-12(2)8-5-4-7-9(12)11(15)16/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid?
2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butanoylamino)-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 120545841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).