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

C21H21F2NO3 — CID 102481488

IUPACethyl 2,6-bis(4-fluorophenyl)-1-methyl-4-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)CC(c2ccc(F)cc2)N(C)C1c1ccc(F)cc1
InChIInChI=1S/C21H21F2NO3/c1-3-27-21(26)19-18(25)12-17(13-4-8-15(22)9-5-13)24(2)20(19)14-6-10-16(23)11-7-14/h4-11,17,19-20H,3,12H2,1-2H3
InChIKeySAIPJSGTDBUWJO-UHFFFAOYSA-N
MW373.40 g/mol
LogP3.83
Rot. Bonds4

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

ethyl 2,6-bis(4-fluorophenyl)-1-methyl-4-oxopiperidine-3-carboxylate (PubChem CID 102481488) has the molecular formula C21H21F2NO3 and a molecular weight of 373.40 g/mol. Its IUPAC name is ethyl 2,6-bis(4-fluorophenyl)-1-methyl-4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-bis(4-fluorophenyl)-1-methyl-4-oxopiperidine-3-carboxylate
PubChem CID102481488
Molecular FormulaC21H21F2NO3
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Nameethyl 2,6-bis(4-fluorophenyl)-1-methyl-4-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)CC(c2ccc(F)cc2)N(C)C1c1ccc(F)cc1
InChIInChI=1S/C21H21F2NO3/c1-3-27-21(26)19-18(25)12-17(13-4-8-15(22)9-5-13)24(2)20(19)14-6-10-16(23)11-7-14/h4-11,17,19-20H,3,12H2,1-2H3
InChIKeySAIPJSGTDBUWJO-UHFFFAOYSA-N
XLogP3.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.83
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

2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 24964342
Ethyl 1-benzyl-4-oxopiperidine-3-carboxylate
CID 102624
3-((3-Fluoro-phenyl)-{[(3-fluoro-phenyl)-methoxycarbonyl-methyl]-methyl-amino}-methyl)-1-methyl-4-oxo-piperidine-3-carboxylic acid methyl ester
CID 11351930
3-(4-Fluoro-phenyl)-8-(3-phenyl-propyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44297545
(2R,3S)-8-Benzyl-3-[bis-(4-fluoro-phenyl)-methoxy]-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44297587
8-Benzyl-3-(4-fluoro-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44297830
(S)-8-Benzyl-3-[bis-(4-fluoro-phenyl)-methoxy]-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44348942
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 (2S,3S)-8-(2-aminoethyl)-3-[bis(4-fluorophenyl)methylamino]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 137659430
dimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate
CID 24774528
methyl 2-[(5R,6R,9S,13S)-7-[(2,4-difluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]acetate
CID 137648823

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-bis(4-fluorophenyl)-1-methyl-4-oxopiperidine-3-carboxylate?
The IUPAC name of ethyl 2,6-bis(4-fluorophenyl)-1-methyl-4-oxopiperidine-3-carboxylate (CID 102481488) is ethyl 2,6-bis(4-fluorophenyl)-1-methyl-4-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl 2,6-bis(4-fluorophenyl)-1-methyl-4-oxopiperidine-3-carboxylate?
The canonical SMILES for ethyl 2,6-bis(4-fluorophenyl)-1-methyl-4-oxopiperidine-3-carboxylate is CCOC(=O)C1C(=O)CC(c2ccc(F)cc2)N(C)C1c1ccc(F)cc1.
What is the InChIKey of ethyl 2,6-bis(4-fluorophenyl)-1-methyl-4-oxopiperidine-3-carboxylate?
The InChIKey is SAIPJSGTDBUWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO3/c1-3-27-21(26)19-18(25)12-17(13-4-8-15(22)9-5-13)24(2)20(19)14-6-10-16(23)11-7-14/h4-11,17,19-20H,3,12H2,1-2H3.
What are the key properties of ethyl 2,6-bis(4-fluorophenyl)-1-methyl-4-oxopiperidine-3-carboxylate?
ethyl 2,6-bis(4-fluorophenyl)-1-methyl-4-oxopiperidine-3-carboxylate has a molecular weight of 373.40 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-bis(4-fluorophenyl)-1-methyl-4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 102481488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).