1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid

C12H21NO3 — CID 61289591

IUPAC1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid
SMILESCCCC(=O)NC1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C12H21NO3/c1-3-5-10(14)13-12(11(15)16)7-4-6-9(2)8-12/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyMLGSOMRYZYCKMZ-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.94
Rot. Bonds4

About 1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid

1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid (PubChem CID 61289591) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid
PubChem CID61289591
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid
SMILESCCCC(=O)NC1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C12H21NO3/c1-3-5-10(14)13-12(11(15)16)7-4-6-9(2)8-12/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyMLGSOMRYZYCKMZ-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)-4-methylcyclohexane-1-carboxylic acid
CID 43163089
1-(4-methoxypentanoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 113382104
1-(butanoylamino)cyclobutane-1-carboxylic acid
CID 81158952
1-[(2-tert-butylsulfanylacetyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61290328
1-[[2-(1-aminocyclobutyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 79853770
1-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 61291087
1-[[ethyl(propyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 61294281
1-(hexan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 62199336
3-methyl-1-[[2-(oxolan-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 65157180
3-methyl-1-[3-(1,2,4-triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 61291446
3-methyl-1-[(2-propylpyrrolidine-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 106974958
1-[[2-(ethylamino)-2-methylpropanoyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 55121392

Frequently Asked Questions

What is the IUPAC name of 1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid (CID 61289591) is 1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid is CCCC(=O)NC1(C(=O)O)CCCC(C)C1.
What is the InChIKey of 1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is MLGSOMRYZYCKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-5-10(14)13-12(11(15)16)7-4-6-9(2)8-12/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid?
1-(butanoylamino)-3-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)-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61289591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).