4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid

C13H23NO3 — CID 43163143

IUPAC4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)CC(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C13H23NO3/c1-9(2)8-11(15)14-13(12(16)17)6-4-10(3)5-7-13/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyRWKHAKCPBPCNGP-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.18
Rot. Bonds4

About 4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid

4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid (PubChem CID 43163143) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid
PubChem CID43163143
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)CC(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C13H23NO3/c1-9(2)8-11(15)14-13(12(16)17)6-4-10(3)5-7-13/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyRWKHAKCPBPCNGP-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 43163089
1-[[2-(butan-2-ylamino)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 61161182
1-[(2-butan-2-yloxyacetyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 120530092
4-methyl-1-[[methyl(propan-2-yl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61181106
4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 79202744
1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 115910033
1-(3,4-dimethylpentanoylamino)cyclopropane-1-carboxylic acid
CID 115910126
1-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 61161377
1-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 63228445
3-methyl-1-(2-methylpropylamino)cyclopentane-1-carboxylic acid
CID 64516179
4-ethyl-1-[3-(ethylamino)butanoylamino]cyclohexane-1-carboxylic acid
CID 62838707
4-methyl-1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120529980

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid (CID 43163143) is 4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid is CC(C)CC(=O)NC1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is RWKHAKCPBPCNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9(2)8-11(15)14-13(12(16)17)6-4-10(3)5-7-13/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid?
4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43163143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).