methyl (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate

C15H18N2O3 — CID 851903

IUPACmethyl (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C15H18N2O3/c1-20-15(19)8-7-14(18)17-11-9-16(10-12-17)13-5-3-2-4-6-13/h2-8H,9-12H2,1H3/b8-7+
InChIKeyJFOLTQVFJWPMMB-BQYQJAHWSA-N
MW274.32 g/mol
LogP1.06
Rot. Bonds3

About methyl (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate

methyl (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate (PubChem CID 851903) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate
PubChem CID851903
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namemethyl (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C15H18N2O3/c1-20-15(19)8-7-14(18)17-11-9-16(10-12-17)13-5-3-2-4-6-13/h2-8H,9-12H2,1H3/b8-7+
InChIKeyJFOLTQVFJWPMMB-BQYQJAHWSA-N
XLogP1.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate?
The IUPAC name of methyl (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate (CID 851903) is methyl (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate.
What is the SMILES notation for methyl (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate?
The canonical SMILES for methyl (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate is COC(=O)/C=C/C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of methyl (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate?
The InChIKey is JFOLTQVFJWPMMB-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-20-15(19)8-7-14(18)17-11-9-16(10-12-17)13-5-3-2-4-6-13/h2-8H,9-12H2,1H3/b8-7+.
What are the key properties of methyl (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate?
methyl (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate has a molecular weight of 274.32 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoate is sourced from PubChem (CID 851903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).