2-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid

C14H22N2O3 — CID 106232470

IUPAC2-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
SMILESC#CC(CCC)NC(=O)NCC1CCCC1C(=O)O
InChIInChI=1S/C14H22N2O3/c1-3-6-11(4-2)16-14(19)15-9-10-7-5-8-12(10)13(17)18/h2,10-12H,3,5-9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyJPGQPHBBHPVAQZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.59
Rot. Bonds6

About 2-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid

2-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid (PubChem CID 106232470) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
PubChem CID106232470
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
SMILESC#CC(CCC)NC(=O)NCC1CCCC1C(=O)O
InChIInChI=1S/C14H22N2O3/c1-3-6-11(4-2)16-14(19)15-9-10-7-5-8-12(10)13(17)18/h2,10-12H,3,5-9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyJPGQPHBBHPVAQZ-UHFFFAOYSA-N
XLogP1.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.59
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

N-hex-1-yn-3-ylcyclobutanecarboxamide
CID 103528729
(2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 106232614
4-(hex-1-yn-3-ylcarbamoylamino)oxolane-3-carboxylic acid
CID 114161647
3-[(2-methylcyclopentyl)methylcarbamoylamino]hexanoic acid
CID 107419896
1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 114161622
2-[[(3-methylcyclopentyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 114548909
N-hex-1-yn-3-yl-3-methylpyrrolidine-2-carboxamide
CID 106230636
2-[[(1-ethylcyclopropyl)methylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 114101428
2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 106294840
1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 106232503
2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 83114129
2-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 106215949

Frequently Asked Questions

What is the IUPAC name of 2-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid (CID 106232470) is 2-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid is C#CC(CCC)NC(=O)NCC1CCCC1C(=O)O.
What is the InChIKey of 2-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is JPGQPHBBHPVAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-6-11(4-2)16-14(19)15-9-10-7-5-8-12(10)13(17)18/h2,10-12H,3,5-9H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid?
2-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 1.59, 6 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)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106232470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).