2-(hex-1-yn-3-ylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid

C14H22N2O3 — CID 106232592

IUPAC2-(hex-1-yn-3-ylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid
SMILESC#CC(CCC)NC(=O)NC1CCCC1(C)C(=O)O
InChIInChI=1S/C14H22N2O3/c1-4-7-10(5-2)15-13(19)16-11-8-6-9-14(11,3)12(17)18/h2,10-11H,4,6-9H2,1,3H3,(H,17,18)(H2,15,16,19)
InChIKeyGZTHAVKCAFFNET-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.73
Rot. Bonds5

About 2-(hex-1-yn-3-ylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid

2-(hex-1-yn-3-ylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid (PubChem CID 106232592) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(hex-1-yn-3-ylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(hex-1-yn-3-ylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid
PubChem CID106232592
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-(hex-1-yn-3-ylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid
SMILESC#CC(CCC)NC(=O)NC1CCCC1(C)C(=O)O
InChIInChI=1S/C14H22N2O3/c1-4-7-10(5-2)15-13(19)16-11-8-6-9-14(11,3)12(17)18/h2,10-11H,4,6-9H2,1,3H3,(H,17,18)(H2,15,16,19)
InChIKeyGZTHAVKCAFFNET-UHFFFAOYSA-N
XLogP1.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.73
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

2-(1-methoxybutan-2-ylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid
CID 82764156
1-methyl-2-(pent-4-ynylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106222835
1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 106232503
2-(2-ethylhexylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid
CID 107817457
1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 114161622
1-methyl-2-(2-methylbutylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 82765071
2-[4-(2-aminoethyl)heptanoylamino]-1-methylcyclopentane-1-carboxylic acid
CID 82763950
2-(2-acetamidoethylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid
CID 82762512
N-hex-1-yn-3-ylcyclobutanecarboxamide
CID 103528729
4-(hex-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid
CID 106232406
2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-1-methylcyclopentane-1-carboxylic acid
CID 105419635
N-hex-1-yn-3-yl-1-methylcyclohexane-1-carboxamide
CID 103528999

Frequently Asked Questions

What is the IUPAC name of 2-(hex-1-yn-3-ylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-(hex-1-yn-3-ylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid (CID 106232592) is 2-(hex-1-yn-3-ylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(hex-1-yn-3-ylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(hex-1-yn-3-ylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid is C#CC(CCC)NC(=O)NC1CCCC1(C)C(=O)O.
What is the InChIKey of 2-(hex-1-yn-3-ylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is GZTHAVKCAFFNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-7-10(5-2)15-13(19)16-11-8-6-9-14(11,3)12(17)18/h2,10-11H,4,6-9H2,1,3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-(hex-1-yn-3-ylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid?
2-(hex-1-yn-3-ylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hex-1-yn-3-ylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 106232592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).