ethyl (E)-4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobut-2-enoate

C17H20FNO3 — CID 12042718

IUPACethyl (E)-4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H20FNO3/c1-2-22-17(21)8-7-16(20)19-11-9-14(10-12-19)13-3-5-15(18)6-4-13/h3-8,14H,2,9-12H2,1H3/b8-7+
InChIKeyDZFXRPMASKMFAJ-BQYQJAHWSA-N
MW305.35 g/mol
LogP2.65
Rot. Bonds4

About ethyl (E)-4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobut-2-enoate

ethyl (E)-4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobut-2-enoate (PubChem CID 12042718) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is ethyl (E)-4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobut-2-enoate
PubChem CID12042718
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Nameethyl (E)-4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H20FNO3/c1-2-22-17(21)8-7-16(20)19-11-9-14(10-12-19)13-3-5-15(18)6-4-13/h3-8,14H,2,9-12H2,1H3/b8-7+
InChIKeyDZFXRPMASKMFAJ-BQYQJAHWSA-N
XLogP2.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobut-2-enoate (CID 12042718) is ethyl (E)-4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)N1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl (E)-4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobut-2-enoate?
The InChIKey is DZFXRPMASKMFAJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H20FNO3/c1-2-22-17(21)8-7-16(20)19-11-9-14(10-12-19)13-3-5-15(18)6-4-13/h3-8,14H,2,9-12H2,1H3/b8-7+.
What are the key properties of ethyl (E)-4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobut-2-enoate?
ethyl (E)-4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobut-2-enoate has a molecular weight of 305.35 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[4-(4-fluorophenyl)piperidin-1-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 12042718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).