3-(4-prop-2-enylpiperazin-1-ium-1-yl)propanoate

C10H18N2O2 — CID 28742945

IUPAC3-(4-prop-2-enylpiperazin-1-ium-1-yl)propanoate
SMILESC=CCN1CC[NH+](CCC(=O)[O-])CC1
InChIInChI=1S/C10H18N2O2/c1-2-4-11-6-8-12(9-7-11)5-3-10(13)14/h2H,1,3-9H2,(H,13,14)
InChIKeyRPROIZNSRMNZFP-UHFFFAOYSA-N
MW198.27 g/mol
LogP-2.49
Rot. Bonds5

About 3-(4-prop-2-enylpiperazin-1-ium-1-yl)propanoate

3-(4-prop-2-enylpiperazin-1-ium-1-yl)propanoate (PubChem CID 28742945) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-(4-prop-2-enylpiperazin-1-ium-1-yl)propanoate.

Molecular Properties

Compound Name3-(4-prop-2-enylpiperazin-1-ium-1-yl)propanoate
PubChem CID28742945
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name3-(4-prop-2-enylpiperazin-1-ium-1-yl)propanoate
SMILESC=CCN1CC[NH+](CCC(=O)[O-])CC1
InChIInChI=1S/C10H18N2O2/c1-2-4-11-6-8-12(9-7-11)5-3-10(13)14/h2H,1,3-9H2,(H,13,14)
InChIKeyRPROIZNSRMNZFP-UHFFFAOYSA-N
XLogP-2.49
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-2.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-prop-2-enylpiperazin-1-ium-1-yl)propanoate?
The IUPAC name of 3-(4-prop-2-enylpiperazin-1-ium-1-yl)propanoate (CID 28742945) is 3-(4-prop-2-enylpiperazin-1-ium-1-yl)propanoate.
What is the SMILES notation for 3-(4-prop-2-enylpiperazin-1-ium-1-yl)propanoate?
The canonical SMILES for 3-(4-prop-2-enylpiperazin-1-ium-1-yl)propanoate is C=CCN1CC[NH+](CCC(=O)[O-])CC1.
What is the InChIKey of 3-(4-prop-2-enylpiperazin-1-ium-1-yl)propanoate?
The InChIKey is RPROIZNSRMNZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-2-4-11-6-8-12(9-7-11)5-3-10(13)14/h2H,1,3-9H2,(H,13,14).
What are the key properties of 3-(4-prop-2-enylpiperazin-1-ium-1-yl)propanoate?
3-(4-prop-2-enylpiperazin-1-ium-1-yl)propanoate has a molecular weight of 198.27 g/mol, XLogP of -2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-prop-2-enylpiperazin-1-ium-1-yl)propanoate is sourced from PubChem (CID 28742945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).