2-(4-prop-2-ynylpiperazin-1-yl)propanoic acid

C10H16N2O2 — CID 62311285

IUPAC2-(4-prop-2-ynylpiperazin-1-yl)propanoic acid
SMILESC#CCN1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C10H16N2O2/c1-3-4-11-5-7-12(8-6-11)9(2)10(13)14/h1,9H,4-8H2,2H3,(H,13,14)
InChIKeyRMQQESQLYFIDSY-UHFFFAOYSA-N
MW196.25 g/mol
LogP-0.29
Rot. Bonds3

About 2-(4-prop-2-ynylpiperazin-1-yl)propanoic acid

2-(4-prop-2-ynylpiperazin-1-yl)propanoic acid (PubChem CID 62311285) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-(4-prop-2-ynylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-prop-2-ynylpiperazin-1-yl)propanoic acid
PubChem CID62311285
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name2-(4-prop-2-ynylpiperazin-1-yl)propanoic acid
SMILESC#CCN1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C10H16N2O2/c1-3-4-11-5-7-12(8-6-11)9(2)10(13)14/h1,9H,4-8H2,2H3,(H,13,14)
InChIKeyRMQQESQLYFIDSY-UHFFFAOYSA-N
XLogP-0.29
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]propanoic acid
CID 62312460
2-(4-propan-2-ylpiperazin-1-yl)propanoic acid
CID 43585425
(2S)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanoic acid
CID 94397150
2-[4-(2-fluoroethyl)piperazin-1-yl]propanoic acid
CID 80695764
2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid
CID 62310681
(2R)-2-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 127263393
2-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 45074903
2-[4-(2-methoxyethyl)piperazin-1-yl]propanoic acid
CID 62309673
2-[4-(1-carboxyethyl)-7-(2-oxobutyl)-1,4,7-triazonan-1-yl]propanoic acid
CID 156732078
2-[4-(2-ethylbutyl)piperazin-1-yl]propanoic acid
CID 65062556
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 62309888
1,4,7-tris(prop-2-ynyl)-1,4,7-triazonane
CID 90277190

Frequently Asked Questions

What is the IUPAC name of 2-(4-prop-2-ynylpiperazin-1-yl)propanoic acid?
The IUPAC name of 2-(4-prop-2-ynylpiperazin-1-yl)propanoic acid (CID 62311285) is 2-(4-prop-2-ynylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 2-(4-prop-2-ynylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 2-(4-prop-2-ynylpiperazin-1-yl)propanoic acid is C#CCN1CCN(C(C)C(=O)O)CC1.
What is the InChIKey of 2-(4-prop-2-ynylpiperazin-1-yl)propanoic acid?
The InChIKey is RMQQESQLYFIDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-3-4-11-5-7-12(8-6-11)9(2)10(13)14/h1,9H,4-8H2,2H3,(H,13,14).
What are the key properties of 2-(4-prop-2-ynylpiperazin-1-yl)propanoic acid?
2-(4-prop-2-ynylpiperazin-1-yl)propanoic acid has a molecular weight of 196.25 g/mol, XLogP of -0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-prop-2-ynylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 62311285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).