1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid

C12H21NO3 — CID 43163089

IUPAC1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid
SMILESCCCC(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C12H21NO3/c1-3-4-10(14)13-12(11(15)16)7-5-9(2)6-8-12/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyZQRHIJRREHXAIP-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.94
Rot. Bonds4

About 1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid

1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 43163089) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid
PubChem CID43163089
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid
SMILESCCCC(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C12H21NO3/c1-3-4-10(14)13-12(11(15)16)7-5-9(2)6-8-12/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyZQRHIJRREHXAIP-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

1-(butanoylamino)cyclobutane-1-carboxylic acid
CID 81158952
1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 61289591
N-[1-[(Z)-N'-hydroxycarbamimidoyl]-4-methylcyclohexyl]butanamide
CID 61132988
4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid
CID 43163143
1-[[2-(butan-2-ylamino)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 61161182
N-[1-(aminomethyl)-4-methylcyclohexyl]butanamide
CID 63766676
1-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 61161377
4-ethyl-1-(hexanoylamino)cyclohexane-1-carboxylic acid
CID 43341491
1-[(2-butan-2-yloxyacetyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 120530092
4-methyl-1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120529980
4-methyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 43163099
1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 65042943

Frequently Asked Questions

What is the IUPAC name of 1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid (CID 43163089) is 1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid is CCCC(=O)NC1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is ZQRHIJRREHXAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-4-10(14)13-12(11(15)16)7-5-9(2)6-8-12/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid?
1-(butanoylamino)-4-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 1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 43163089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).