1-methyl-2-(3-phenylpropanoylamino)cyclohexane-1-carboxylic acid

C17H23NO3 — CID 83209928

IUPAC1-methyl-2-(3-phenylpropanoylamino)cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)CCc1ccccc1
InChIInChI=1S/C17H23NO3/c1-17(16(20)21)12-6-5-9-14(17)18-15(19)11-10-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyREJXJUWAWRIHCX-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.77
Rot. Bonds5

About 1-methyl-2-(3-phenylpropanoylamino)cyclohexane-1-carboxylic acid

1-methyl-2-(3-phenylpropanoylamino)cyclohexane-1-carboxylic acid (PubChem CID 83209928) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 1-methyl-2-(3-phenylpropanoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-(3-phenylpropanoylamino)cyclohexane-1-carboxylic acid
PubChem CID83209928
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name1-methyl-2-(3-phenylpropanoylamino)cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)CCc1ccccc1
InChIInChI=1S/C17H23NO3/c1-17(16(20)21)12-6-5-9-14(17)18-15(19)11-10-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyREJXJUWAWRIHCX-UHFFFAOYSA-N
XLogP2.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(furan-2-carbonylamino)-1-methylcyclohexane-1-carboxylic acid
CID 83214512
2-(5-aminohexanoylamino)-1-methylcyclohexane-1-carboxylic acid
CID 83214456
2-(4,4-dimethylpentanoylamino)-1-methylcyclopentane-1-carboxylic acid
CID 114212381
3-(2-aminophenyl)-N-(2,2-dimethylcyclohexyl)propanamide
CID 79872318
2-[[ethyl(phenyl)carbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid
CID 82764290
1-methyl-2-(phenylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 82762976
3-(3-aminophenyl)-N-(2,2-dimethylcyclopentyl)propanamide
CID 79872226
1-methyl-2-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 83214056
1-methyl-2-[(1-phenylcyclopropanecarbonyl)amino]cyclopentane-1-carboxylic acid
CID 82765677
N-(2-tert-butylcyclohexyl)-3-phenylpropanamide
CID 17147377
2-(3-ethoxypropanoylamino)-1-methylcyclopentane-1-carboxylic acid
CID 82760761
1-methyl-2-[(5-methylfuran-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 83214662

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-phenylpropanoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-(3-phenylpropanoylamino)cyclohexane-1-carboxylic acid (CID 83209928) is 1-methyl-2-(3-phenylpropanoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-(3-phenylpropanoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-(3-phenylpropanoylamino)cyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1NC(=O)CCc1ccccc1.
What is the InChIKey of 1-methyl-2-(3-phenylpropanoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is REJXJUWAWRIHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(16(20)21)12-6-5-9-14(17)18-15(19)11-10-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-12H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-methyl-2-(3-phenylpropanoylamino)cyclohexane-1-carboxylic acid?
1-methyl-2-(3-phenylpropanoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 289.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-phenylpropanoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 83209928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).