4-[(1,1-difluoro-2-hydroxypentan-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid

C13H22F2N2O4 — CID 122024657

IUPAC4-[(1,1-difluoro-2-hydroxypentan-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCCC(NC(=O)NC1CCC(C(=O)O)CC1)C(O)C(F)F
InChIInChI=1S/C13H22F2N2O4/c1-2-9(10(18)11(14)15)17-13(21)16-8-5-3-7(4-6-8)12(19)20/h7-11,18H,2-6H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyHQQKMCAJDAZJFM-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.33
Rot. Bonds6

About 4-[(1,1-difluoro-2-hydroxypentan-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid

4-[(1,1-difluoro-2-hydroxypentan-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122024657) has the molecular formula C13H22F2N2O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-[(1,1-difluoro-2-hydroxypentan-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1,1-difluoro-2-hydroxypentan-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122024657
Molecular FormulaC13H22F2N2O4
Molecular Weight308.33 g/mol
Exact Mass308.15
IUPAC Name4-[(1,1-difluoro-2-hydroxypentan-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCCC(NC(=O)NC1CCC(C(=O)O)CC1)C(O)C(F)F
InChIInChI=1S/C13H22F2N2O4/c1-2-9(10(18)11(14)15)17-13(21)16-8-5-3-7(4-6-8)12(19)20/h7-11,18H,2-6H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyHQQKMCAJDAZJFM-UHFFFAOYSA-N
XLogP1.33
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 61478888
4-(1-cyclopropylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61198859
4-(3-cyclohexylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122005026
cis-(1R,3S)-3-(3-ethylpentan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 114173004
4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 61465769
4-[[cyclobutyl(cyclopropyl)methyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122017165
4-[(2-propylcyclopropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 114111471
1-butan-2-yl-3-cyclopropylurea
CID 45366532
4-[1-(5-chlorothiophen-2-yl)propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122002220
4-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122089818
4-(4,4-dimethylpent-1-yn-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122024777
4-(2-propylpentanoylamino)cyclohexane-1-carboxylic acid
CID 82985549

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-difluoro-2-hydroxypentan-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1,1-difluoro-2-hydroxypentan-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 122024657) is 4-[(1,1-difluoro-2-hydroxypentan-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1,1-difluoro-2-hydroxypentan-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1,1-difluoro-2-hydroxypentan-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid is CCC(NC(=O)NC1CCC(C(=O)O)CC1)C(O)C(F)F.
What is the InChIKey of 4-[(1,1-difluoro-2-hydroxypentan-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is HQQKMCAJDAZJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O4/c1-2-9(10(18)11(14)15)17-13(21)16-8-5-3-7(4-6-8)12(19)20/h7-11,18H,2-6H2,1H3,(H,19,20)(H2,16,17,21).
What are the key properties of 4-[(1,1-difluoro-2-hydroxypentan-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(1,1-difluoro-2-hydroxypentan-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-difluoro-2-hydroxypentan-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).