1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid

C15H24N2O3 — CID 106232503

IUPAC1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
SMILESC#CC(CCC)NC(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C15H24N2O3/c1-4-6-12(5-2)16-14(20)17-15(13(18)19)9-7-11(3)8-10-15/h2,11-12H,4,6-10H2,1,3H3,(H,18,19)(H2,16,17,20)
InChIKeyRIQFZGIVMKGVKD-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.12
Rot. Bonds5

About 1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid

1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 106232503) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
PubChem CID106232503
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
SMILESC#CC(CCC)NC(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C15H24N2O3/c1-4-6-12(5-2)16-14(20)17-15(13(18)19)9-7-11(3)8-10-15/h2,11-12H,4,6-10H2,1,3H3,(H,18,19)(H2,16,17,20)
InChIKeyRIQFZGIVMKGVKD-UHFFFAOYSA-N
XLogP2.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.12
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-(hex-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid
CID 106232406
1-(pent-1-yn-3-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106232227
1-(pent-1-yn-3-ylcarbamoylamino)cycloheptane-1-carboxylic acid
CID 106232145
2-(hex-1-yn-3-ylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid
CID 106232592
1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 65042943
1-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid
CID 61202421
4-methyl-1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 61465603
1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 43163089
1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 114161622
4-methyl-1-(pent-4-en-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 113363979
2-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 106232470
(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232541

Frequently Asked Questions

What is the IUPAC name of 1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid (CID 106232503) is 1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid is C#CC(CCC)NC(=O)NC1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is RIQFZGIVMKGVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-4-6-12(5-2)16-14(20)17-15(13(18)19)9-7-11(3)8-10-15/h2,11-12H,4,6-10H2,1,3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid?
1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 106232503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).