methyl 1-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]-2-(trifluoromethyl)piperidine-4-carboxylate

C19H22F3NO4 — CID 146429204

IUPACmethyl 1-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]-2-(trifluoromethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C/C=C/C(=O)OCc2ccccc2)C(C(F)(F)F)C1
InChIInChI=1S/C19H22F3NO4/c1-26-18(25)15-9-11-23(16(12-15)19(20,21)22)10-5-8-17(24)27-13-14-6-3-2-4-7-14/h2-8,15-16H,9-13H2,1H3/b8-5+
InChIKeyWMLNFEQAPOWRIP-VMPITWQZSA-N
MW385.38 g/mol
LogP3.10
Rot. Bonds6

About methyl 1-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]-2-(trifluoromethyl)piperidine-4-carboxylate

methyl 1-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]-2-(trifluoromethyl)piperidine-4-carboxylate (PubChem CID 146429204) has the molecular formula C19H22F3NO4 and a molecular weight of 385.38 g/mol. Its IUPAC name is methyl 1-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]-2-(trifluoromethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]-2-(trifluoromethyl)piperidine-4-carboxylate
PubChem CID146429204
Molecular FormulaC19H22F3NO4
Molecular Weight385.38 g/mol
Exact Mass385.15
IUPAC Namemethyl 1-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]-2-(trifluoromethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C/C=C/C(=O)OCc2ccccc2)C(C(F)(F)F)C1
InChIInChI=1S/C19H22F3NO4/c1-26-18(25)15-9-11-23(16(12-15)19(20,21)22)10-5-8-17(24)27-13-14-6-3-2-4-7-14/h2-8,15-16H,9-13H2,1H3/b8-5+
InChIKeyWMLNFEQAPOWRIP-VMPITWQZSA-N
XLogP3.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]-2-(trifluoromethyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]-2-(trifluoromethyl)piperidine-4-carboxylate (CID 146429204) is methyl 1-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]-2-(trifluoromethyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]-2-(trifluoromethyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]-2-(trifluoromethyl)piperidine-4-carboxylate is COC(=O)C1CCN(C/C=C/C(=O)OCc2ccccc2)C(C(F)(F)F)C1.
What is the InChIKey of methyl 1-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]-2-(trifluoromethyl)piperidine-4-carboxylate?
The InChIKey is WMLNFEQAPOWRIP-VMPITWQZSA-N. The full InChI is InChI=1S/C19H22F3NO4/c1-26-18(25)15-9-11-23(16(12-15)19(20,21)22)10-5-8-17(24)27-13-14-6-3-2-4-7-14/h2-8,15-16H,9-13H2,1H3/b8-5+.
What are the key properties of methyl 1-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]-2-(trifluoromethyl)piperidine-4-carboxylate?
methyl 1-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]-2-(trifluoromethyl)piperidine-4-carboxylate has a molecular weight of 385.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-4-oxo-4-phenylmethoxybut-2-enyl]-2-(trifluoromethyl)piperidine-4-carboxylate is sourced from PubChem (CID 146429204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).