benzyl 2-(3-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate;benzyl 2-(3-fluorophenyl)-4-oxopiperidine-1-carboxylate

C38H34F2N2O6 — CID 159080814

IUPACbenzyl 2-(3-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate;benzyl 2-(3-fluorophenyl)-4-oxopiperidine-1-carboxylate
SMILESO=C1C=CN(C(=O)OCc2ccccc2)C(c2cccc(F)c2)C1.O=C1CCN(C(=O)OCc2ccccc2)C(c2cccc(F)c2)C1
InChIInChI=1S/C19H18FNO3.C19H16FNO3/c2*20-16-8-4-7-15(11-16)18-12-17(22)9-10-21(18)19(23)24-13-14-5-2-1-3-6-14/h1-8,11,18H,9-10,12-13H2;1-11,18H,12-13H2
InChIKeyKAVHCLXTADWUNS-UHFFFAOYSA-N
MW652.69 g/mol
LogP7.86
Rot. Bonds6

About benzyl 2-(3-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate;benzyl 2-(3-fluorophenyl)-4-oxopiperidine-1-carboxylate

benzyl 2-(3-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate;benzyl 2-(3-fluorophenyl)-4-oxopiperidine-1-carboxylate (PubChem CID 159080814) has the molecular formula C38H34F2N2O6 and a molecular weight of 652.69 g/mol. Its IUPAC name is benzyl 2-(3-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate;benzyl 2-(3-fluorophenyl)-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(3-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate;benzyl 2-(3-fluorophenyl)-4-oxopiperidine-1-carboxylate
PubChem CID159080814
Molecular FormulaC38H34F2N2O6
Molecular Weight652.69 g/mol
Exact Mass652.24
IUPAC Namebenzyl 2-(3-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate;benzyl 2-(3-fluorophenyl)-4-oxopiperidine-1-carboxylate
SMILESO=C1C=CN(C(=O)OCc2ccccc2)C(c2cccc(F)c2)C1.O=C1CCN(C(=O)OCc2ccccc2)C(c2cccc(F)c2)C1
InChIInChI=1S/C19H18FNO3.C19H16FNO3/c2*20-16-8-4-7-15(11-16)18-12-17(22)9-10-21(18)19(23)24-13-14-5-2-1-3-6-14/h1-8,11,18H,9-10,12-13H2;1-11,18H,12-13H2
InChIKeyKAVHCLXTADWUNS-UHFFFAOYSA-N
XLogP7.86
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.69
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-naphthalen-2-yl-4-oxopiperidine-1-carboxylate
CID 46704336
benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177267563
benzyl (2R)-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 18660116
benzyl 4-ethylidene-2-phenylpiperidine-1-carboxylate
CID 70898573
benzyl (2S)-2-benzyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 86333985
benzyl (2R)-2-benzyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 86333984
benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 83855504
benzyl 4-oxo-2-(2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 156889648
2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid
CID 66621304
benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177275622
benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate
CID 84818132
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate;benzyl 2-(3-fluorophenyl)-4-oxopiperidine-1-carboxylate?
The IUPAC name of benzyl 2-(3-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate;benzyl 2-(3-fluorophenyl)-4-oxopiperidine-1-carboxylate (CID 159080814) is benzyl 2-(3-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate;benzyl 2-(3-fluorophenyl)-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(3-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate;benzyl 2-(3-fluorophenyl)-4-oxopiperidine-1-carboxylate?
The canonical SMILES for benzyl 2-(3-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate;benzyl 2-(3-fluorophenyl)-4-oxopiperidine-1-carboxylate is O=C1C=CN(C(=O)OCc2ccccc2)C(c2cccc(F)c2)C1.O=C1CCN(C(=O)OCc2ccccc2)C(c2cccc(F)c2)C1.
What is the InChIKey of benzyl 2-(3-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate;benzyl 2-(3-fluorophenyl)-4-oxopiperidine-1-carboxylate?
The InChIKey is KAVHCLXTADWUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3.C19H16FNO3/c2*20-16-8-4-7-15(11-16)18-12-17(22)9-10-21(18)19(23)24-13-14-5-2-1-3-6-14/h1-8,11,18H,9-10,12-13H2;1-11,18H,12-13H2.
What are the key properties of benzyl 2-(3-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate;benzyl 2-(3-fluorophenyl)-4-oxopiperidine-1-carboxylate?
benzyl 2-(3-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate;benzyl 2-(3-fluorophenyl)-4-oxopiperidine-1-carboxylate has a molecular weight of 652.69 g/mol, XLogP of 7.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate;benzyl 2-(3-fluorophenyl)-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 159080814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).