1-(1-cyclopropylbutan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid

C16H28N2O3 — CID 63993781

IUPAC1-(1-cyclopropylbutan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid
SMILESCCC(CC1CC1)NC(=O)NC1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C16H28N2O3/c1-3-13(9-12-6-7-12)17-15(21)18-16(14(19)20)8-4-5-11(2)10-16/h11-13H,3-10H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyYZIUILQMVCLWLM-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.90
Rot. Bonds6

About 1-(1-cyclopropylbutan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid

1-(1-cyclopropylbutan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid (PubChem CID 63993781) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-(1-cyclopropylbutan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-cyclopropylbutan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid
PubChem CID63993781
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-(1-cyclopropylbutan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid
SMILESCCC(CC1CC1)NC(=O)NC1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C16H28N2O3/c1-3-13(9-12-6-7-12)17-15(21)18-16(14(19)20)8-4-5-11(2)10-16/h11-13H,3-10H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyYZIUILQMVCLWLM-UHFFFAOYSA-N
XLogP2.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-(pentan-3-ylamino)cyclohexane-1-carboxylic acid
CID 78969315
1-(hexan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 62199336
1-(pentan-3-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 61186660
1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 61289591
3-methyl-1-[(2-methylcyclopropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 62410921
1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylcyclohexane-1-carboxylic acid
CID 61295025
3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63958793
3-methyl-1-[(2-methylcyclopentyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63279636
1-[(3-amino-2-methylpropanoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 62668574
3-methyl-1-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63227547
1-[[2-(ethylamino)-2-methylpropanoyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 55121392
1-[(2-amino-3-methylbutanoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61293194

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylbutan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1-cyclopropylbutan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid (CID 63993781) is 1-(1-cyclopropylbutan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1-cyclopropylbutan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1-cyclopropylbutan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid is CCC(CC1CC1)NC(=O)NC1(C(=O)O)CCCC(C)C1.
What is the InChIKey of 1-(1-cyclopropylbutan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is YZIUILQMVCLWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-3-13(9-12-6-7-12)17-15(21)18-16(14(19)20)8-4-5-11(2)10-16/h11-13H,3-10H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 1-(1-cyclopropylbutan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid?
1-(1-cyclopropylbutan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylbutan-2-ylcarbamoylamino)-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63993781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).