2-[1-(pent-1-yn-3-ylcarbamoylamino)cyclohexyl]acetic acid

C14H22N2O3 — CID 114161541

IUPAC2-[1-(pent-1-yn-3-ylcarbamoylamino)cyclohexyl]acetic acid
SMILESC#CC(CC)NC(=O)NC1(CC(=O)O)CCCCC1
InChIInChI=1S/C14H22N2O3/c1-3-11(4-2)15-13(19)16-14(10-12(17)18)8-6-5-7-9-14/h1,11H,4-10H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyAYDZMJHOQRWXGR-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.88
Rot. Bonds5

About 2-[1-(pent-1-yn-3-ylcarbamoylamino)cyclohexyl]acetic acid

2-[1-(pent-1-yn-3-ylcarbamoylamino)cyclohexyl]acetic acid (PubChem CID 114161541) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[1-(pent-1-yn-3-ylcarbamoylamino)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(pent-1-yn-3-ylcarbamoylamino)cyclohexyl]acetic acid
PubChem CID114161541
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-[1-(pent-1-yn-3-ylcarbamoylamino)cyclohexyl]acetic acid
SMILESC#CC(CC)NC(=O)NC1(CC(=O)O)CCCCC1
InChIInChI=1S/C14H22N2O3/c1-3-11(4-2)15-13(19)16-14(10-12(17)18)8-6-5-7-9-14/h1,11H,4-10H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyAYDZMJHOQRWXGR-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(pent-1-yn-3-ylcarbamoylamino)cyclohexyl]acetic acid?
The IUPAC name of 2-[1-(pent-1-yn-3-ylcarbamoylamino)cyclohexyl]acetic acid (CID 114161541) is 2-[1-(pent-1-yn-3-ylcarbamoylamino)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(pent-1-yn-3-ylcarbamoylamino)cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(pent-1-yn-3-ylcarbamoylamino)cyclohexyl]acetic acid is C#CC(CC)NC(=O)NC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-(pent-1-yn-3-ylcarbamoylamino)cyclohexyl]acetic acid?
The InChIKey is AYDZMJHOQRWXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-11(4-2)15-13(19)16-14(10-12(17)18)8-6-5-7-9-14/h1,11H,4-10H2,2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[1-(pent-1-yn-3-ylcarbamoylamino)cyclohexyl]acetic acid?
2-[1-(pent-1-yn-3-ylcarbamoylamino)cyclohexyl]acetic acid has a molecular weight of 266.34 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(pent-1-yn-3-ylcarbamoylamino)cyclohexyl]acetic acid is sourced from PubChem (CID 114161541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).