4-(4,4-dimethylpent-1-yn-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid

C15H24N2O3 — CID 122024777

IUPAC4-(4,4-dimethylpent-1-yn-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESC#CC(NC(=O)NC1CCC(C(=O)O)CC1)C(C)(C)C
InChIInChI=1S/C15H24N2O3/c1-5-12(15(2,3)4)17-14(20)16-11-8-6-10(7-9-11)13(18)19/h1,10-12H,6-9H2,2-4H3,(H,18,19)(H2,16,17,20)
InChIKeyNFHOJHYIOWGKAU-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.98
Rot. Bonds3

About 4-(4,4-dimethylpent-1-yn-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid

4-(4,4-dimethylpent-1-yn-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 122024777) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-(4,4-dimethylpent-1-yn-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4,4-dimethylpent-1-yn-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID122024777
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name4-(4,4-dimethylpent-1-yn-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESC#CC(NC(=O)NC1CCC(C(=O)O)CC1)C(C)(C)C
InChIInChI=1S/C15H24N2O3/c1-5-12(15(2,3)4)17-14(20)16-11-8-6-10(7-9-11)13(18)19/h1,10-12H,6-9H2,2-4H3,(H,18,19)(H2,16,17,20)
InChIKeyNFHOJHYIOWGKAU-UHFFFAOYSA-N
XLogP1.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(1-cyclopropylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61198859
4-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122089818
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-(3-cyclohexylbutan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122005026
4-[[2,2-dimethyl-1-(3-methylphenyl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122005305
4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 61478888
4-[(1,1-difluoro-2-hydroxypentan-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122024657
1-cyclopropyl-3-(2,2-dimethyl-4-oxopentan-3-yl)urea;ethane
CID 143418948
4-[(2-methoxy-2-oxoethyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61183538
4-[bis(2,2-dimethylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122023696
4-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122017510

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpent-1-yn-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4,4-dimethylpent-1-yn-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 122024777) is 4-(4,4-dimethylpent-1-yn-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4,4-dimethylpent-1-yn-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4,4-dimethylpent-1-yn-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid is C#CC(NC(=O)NC1CCC(C(=O)O)CC1)C(C)(C)C.
What is the InChIKey of 4-(4,4-dimethylpent-1-yn-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is NFHOJHYIOWGKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-5-12(15(2,3)4)17-14(20)16-11-8-6-10(7-9-11)13(18)19/h1,10-12H,6-9H2,2-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-(4,4-dimethylpent-1-yn-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
4-(4,4-dimethylpent-1-yn-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpent-1-yn-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).