methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate

C20H26FNO5 — CID 66731980

IUPACmethyl 4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)C1CCN(C(=O)OC)C(CCc2ccc(F)cc2)C1
InChIInChI=1S/C20H26FNO5/c1-3-27-19(24)13-18(23)15-10-11-22(20(25)26-2)17(12-15)9-6-14-4-7-16(21)8-5-14/h4-5,7-8,15,17H,3,6,9-13H2,1-2H3
InChIKeyJKEXPZCSGLGXHB-UHFFFAOYSA-N
MW379.43 g/mol
LogP3.13
Rot. Bonds7

About methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate

methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate (PubChem CID 66731980) has the molecular formula C20H26FNO5 and a molecular weight of 379.43 g/mol. Its IUPAC name is methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
PubChem CID66731980
Molecular FormulaC20H26FNO5
Molecular Weight379.43 g/mol
Exact Mass379.18
IUPAC Namemethyl 4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)C1CCN(C(=O)OC)C(CCc2ccc(F)cc2)C1
InChIInChI=1S/C20H26FNO5/c1-3-27-19(24)13-18(23)15-10-11-22(20(25)26-2)17(12-15)9-6-14-4-7-16(21)8-5-14/h4-5,7-8,15,17H,3,6,9-13H2,1-2H3
InChIKeyJKEXPZCSGLGXHB-UHFFFAOYSA-N
XLogP3.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate (CID 66731980) is methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate is CCOC(=O)CC(=O)C1CCN(C(=O)OC)C(CCc2ccc(F)cc2)C1.
What is the InChIKey of methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate?
The InChIKey is JKEXPZCSGLGXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO5/c1-3-27-19(24)13-18(23)15-10-11-22(20(25)26-2)17(12-15)9-6-14-4-7-16(21)8-5-14/h4-5,7-8,15,17H,3,6,9-13H2,1-2H3.
What are the key properties of methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate?
methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate has a molecular weight of 379.43 g/mol, XLogP of 3.13, 7 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-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66731980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).