ethyl 1-acetyl-2,6-bis(4-fluorophenyl)-4-oxopiperidine-3-carboxylate

C22H21F2NO4 — CID 102481486

IUPACethyl 1-acetyl-2,6-bis(4-fluorophenyl)-4-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)CC(c2ccc(F)cc2)N(C(C)=O)C1c1ccc(F)cc1
InChIInChI=1S/C22H21F2NO4/c1-3-29-22(28)20-19(27)12-18(14-4-8-16(23)9-5-14)25(13(2)26)21(20)15-6-10-17(24)11-7-15/h4-11,18,20-21H,3,12H2,1-2H3
InChIKeyCTFYWZXIQVYYTO-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.75
Rot. Bonds4

About ethyl 1-acetyl-2,6-bis(4-fluorophenyl)-4-oxopiperidine-3-carboxylate

ethyl 1-acetyl-2,6-bis(4-fluorophenyl)-4-oxopiperidine-3-carboxylate (PubChem CID 102481486) has the molecular formula C22H21F2NO4 and a molecular weight of 401.41 g/mol. Its IUPAC name is ethyl 1-acetyl-2,6-bis(4-fluorophenyl)-4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-2,6-bis(4-fluorophenyl)-4-oxopiperidine-3-carboxylate
PubChem CID102481486
Molecular FormulaC22H21F2NO4
Molecular Weight401.41 g/mol
Exact Mass401.14
IUPAC Nameethyl 1-acetyl-2,6-bis(4-fluorophenyl)-4-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)CC(c2ccc(F)cc2)N(C(C)=O)C1c1ccc(F)cc1
InChIInChI=1S/C22H21F2NO4/c1-3-29-22(28)20-19(27)12-18(14-4-8-16(23)9-5-14)25(13(2)26)21(20)15-6-10-17(24)11-7-15/h4-11,18,20-21H,3,12H2,1-2H3
InChIKeyCTFYWZXIQVYYTO-UHFFFAOYSA-N
XLogP3.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-((3-Fluoro-phenyl)-{[(3-fluoro-phenyl)-methoxycarbonyl-methyl]-methyl-amino}-methyl)-1-methyl-4-oxo-piperidine-3-carboxylic acid methyl ester
CID 11351930
8-Benzyl-3-(4-fluoro-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44297830
3-((4-Fluoro-phenyl)-{[(4-fluoro-phenyl)-methoxycarbonyl-methyl]-methyl-amino}-methyl)-1-methyl-4-oxo-piperidine-3-carboxylic acid methyl ester
CID 44387572
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 8-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-, ethyl ester, (1R,2S,3S,5S)-
CID 57398645
Ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate
CID 2899015
dimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate
CID 24774528
Dimethyl 2,4-bis(2-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 44387577
ethyl (3S,4R)-1-benzyl-2-oxo-4-phenylpiperidine-3-carboxylate
CID 127051061
ethyl (3S,4R,5S)-1-benzyl-4-(4-fluorophenyl)-5-hydroxy-2-oxopiperidine-3-carboxylate
CID 127052316
ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
CID 132549701
Ethyl 5-(benzylamino)-4,4-difluoro-3-oxo-5-phenylpentanoate
CID 101194888
Ethyl 1-(2-(4-fluorophenyl)ethyl)-2,4-dioxopiperidine-3-carboxylate
CID 83290559

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-2,6-bis(4-fluorophenyl)-4-oxopiperidine-3-carboxylate?
The IUPAC name of ethyl 1-acetyl-2,6-bis(4-fluorophenyl)-4-oxopiperidine-3-carboxylate (CID 102481486) is ethyl 1-acetyl-2,6-bis(4-fluorophenyl)-4-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-2,6-bis(4-fluorophenyl)-4-oxopiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-acetyl-2,6-bis(4-fluorophenyl)-4-oxopiperidine-3-carboxylate is CCOC(=O)C1C(=O)CC(c2ccc(F)cc2)N(C(C)=O)C1c1ccc(F)cc1.
What is the InChIKey of ethyl 1-acetyl-2,6-bis(4-fluorophenyl)-4-oxopiperidine-3-carboxylate?
The InChIKey is CTFYWZXIQVYYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO4/c1-3-29-22(28)20-19(27)12-18(14-4-8-16(23)9-5-14)25(13(2)26)21(20)15-6-10-17(24)11-7-15/h4-11,18,20-21H,3,12H2,1-2H3.
What are the key properties of ethyl 1-acetyl-2,6-bis(4-fluorophenyl)-4-oxopiperidine-3-carboxylate?
ethyl 1-acetyl-2,6-bis(4-fluorophenyl)-4-oxopiperidine-3-carboxylate has a molecular weight of 401.41 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-2,6-bis(4-fluorophenyl)-4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 102481486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).