2-(4-hept-6-ynoylpiperazin-1-yl)propanoic acid

C14H22N2O3 — CID 114028499

IUPAC2-(4-hept-6-ynoylpiperazin-1-yl)propanoic acid
SMILESC#CCCCCC(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C14H22N2O3/c1-3-4-5-6-7-13(17)16-10-8-15(9-11-16)12(2)14(18)19/h1,12H,4-11H2,2H3,(H,18,19)
InChIKeyGEWYIFNFJXTIKA-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.80
Rot. Bonds6

About 2-(4-hept-6-ynoylpiperazin-1-yl)propanoic acid

2-(4-hept-6-ynoylpiperazin-1-yl)propanoic acid (PubChem CID 114028499) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(4-hept-6-ynoylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-hept-6-ynoylpiperazin-1-yl)propanoic acid
PubChem CID114028499
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-(4-hept-6-ynoylpiperazin-1-yl)propanoic acid
SMILESC#CCCCCC(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C14H22N2O3/c1-3-4-5-6-7-13(17)16-10-8-15(9-11-16)12(2)14(18)19/h1,12H,4-11H2,2H3,(H,18,19)
InChIKeyGEWYIFNFJXTIKA-UHFFFAOYSA-N
XLogP0.80
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hept-6-ynoylpiperazin-1-yl)propanoic acid?
The IUPAC name of 2-(4-hept-6-ynoylpiperazin-1-yl)propanoic acid (CID 114028499) is 2-(4-hept-6-ynoylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 2-(4-hept-6-ynoylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 2-(4-hept-6-ynoylpiperazin-1-yl)propanoic acid is C#CCCCCC(=O)N1CCN(C(C)C(=O)O)CC1.
What is the InChIKey of 2-(4-hept-6-ynoylpiperazin-1-yl)propanoic acid?
The InChIKey is GEWYIFNFJXTIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-4-5-6-7-13(17)16-10-8-15(9-11-16)12(2)14(18)19/h1,12H,4-11H2,2H3,(H,18,19).
What are the key properties of 2-(4-hept-6-ynoylpiperazin-1-yl)propanoic acid?
2-(4-hept-6-ynoylpiperazin-1-yl)propanoic acid has a molecular weight of 266.34 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hept-6-ynoylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 114028499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).