methyl 3-(4-pent-4-enoylpiperazin-1-yl)propanoate

C13H22N2O3 — CID 78917995

IUPACmethyl 3-(4-pent-4-enoylpiperazin-1-yl)propanoate
SMILESC=CCCC(=O)N1CCN(CCC(=O)OC)CC1
InChIInChI=1S/C13H22N2O3/c1-3-4-5-12(16)15-10-8-14(9-11-15)7-6-13(17)18-2/h3H,1,4-11H2,2H3
InChIKeyTWXQQLOOYLHHPV-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.66
Rot. Bonds6

About methyl 3-(4-pent-4-enoylpiperazin-1-yl)propanoate

methyl 3-(4-pent-4-enoylpiperazin-1-yl)propanoate (PubChem CID 78917995) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 3-(4-pent-4-enoylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-pent-4-enoylpiperazin-1-yl)propanoate
PubChem CID78917995
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namemethyl 3-(4-pent-4-enoylpiperazin-1-yl)propanoate
SMILESC=CCCC(=O)N1CCN(CCC(=O)OC)CC1
InChIInChI=1S/C13H22N2O3/c1-3-4-5-12(16)15-10-8-14(9-11-15)7-6-13(17)18-2/h3H,1,4-11H2,2H3
InChIKeyTWXQQLOOYLHHPV-UHFFFAOYSA-N
XLogP0.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 3-(4-pent-4-enoylpiperazin-1-yl)propanoate?
The IUPAC name of methyl 3-(4-pent-4-enoylpiperazin-1-yl)propanoate (CID 78917995) is methyl 3-(4-pent-4-enoylpiperazin-1-yl)propanoate.
What is the SMILES notation for methyl 3-(4-pent-4-enoylpiperazin-1-yl)propanoate?
The canonical SMILES for methyl 3-(4-pent-4-enoylpiperazin-1-yl)propanoate is C=CCCC(=O)N1CCN(CCC(=O)OC)CC1.
What is the InChIKey of methyl 3-(4-pent-4-enoylpiperazin-1-yl)propanoate?
The InChIKey is TWXQQLOOYLHHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-4-5-12(16)15-10-8-14(9-11-15)7-6-13(17)18-2/h3H,1,4-11H2,2H3.
What are the key properties of methyl 3-(4-pent-4-enoylpiperazin-1-yl)propanoate?
methyl 3-(4-pent-4-enoylpiperazin-1-yl)propanoate has a molecular weight of 254.33 g/mol, XLogP of 0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-pent-4-enoylpiperazin-1-yl)propanoate is sourced from PubChem (CID 78917995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).