methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate

C19H22F3NO5 — CID 66732092

IUPACmethyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)C1CCN(C(=O)OC)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H22F3NO5/c1-3-28-17(25)11-16(24)13-8-9-23(18(26)27-2)15(10-13)12-4-6-14(7-5-12)19(20,21)22/h4-7,13,15H,3,8-11H2,1-2H3
InChIKeyGCMPQJCFBKBDMA-UHFFFAOYSA-N
MW401.38 g/mol
LogP3.75
Rot. Bonds5

About methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate

methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 66732092) has the molecular formula C19H22F3NO5 and a molecular weight of 401.38 g/mol. Its IUPAC name is methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID66732092
Molecular FormulaC19H22F3NO5
Molecular Weight401.38 g/mol
Exact Mass401.15
IUPAC Namemethyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)C1CCN(C(=O)OC)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H22F3NO5/c1-3-28-17(25)11-16(24)13-8-9-23(18(26)27-2)15(10-13)12-4-6-14(7-5-12)19(20,21)22/h4-7,13,15H,3,8-11H2,1-2H3
InChIKeyGCMPQJCFBKBDMA-UHFFFAOYSA-N
XLogP3.75
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate 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 methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 66732092) is methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate is CCOC(=O)CC(=O)C1CCN(C(=O)OC)C(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is GCMPQJCFBKBDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO5/c1-3-28-17(25)11-16(24)13-8-9-23(18(26)27-2)15(10-13)12-4-6-14(7-5-12)19(20,21)22/h4-7,13,15H,3,8-11H2,1-2H3.
What are the key properties of methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 401.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 66732092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).