[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

C28H26FNO5 — CID 2447219

IUPAC[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESO=C(OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2)[C@H]1CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C28H26FNO5/c29-24-13-22(26-23(14-24)18-34-28(35-26)20-9-5-2-6-10-20)17-33-27(32)21-15-25(31)30(16-21)12-11-19-7-3-1-4-8-19/h1-10,13-14,21,28H,11-12,15-18H2/t21-,28-/m0/s1
InChIKeyPDYCDWYOTSOLHX-KMRXNPHXSA-N
MW475.52 g/mol
LogP4.57
Rot. Bonds7

About [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (PubChem CID 2447219) has the molecular formula C28H26FNO5 and a molecular weight of 475.52 g/mol. Its IUPAC name is [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
PubChem CID2447219
Molecular FormulaC28H26FNO5
Molecular Weight475.52 g/mol
Exact Mass475.18
IUPAC Name[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESO=C(OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2)[C@H]1CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C28H26FNO5/c29-24-13-22(26-23(14-24)18-34-28(35-26)20-9-5-2-6-10-20)17-33-27(32)21-15-25(31)30(16-21)12-11-19-7-3-1-4-8-19/h1-10,13-14,21,28H,11-12,15-18H2/t21-,28-/m0/s1
InChIKeyPDYCDWYOTSOLHX-KMRXNPHXSA-N
XLogP4.57
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 40942087
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate
CID 7890823
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-(2-fluorophenyl)acetate
CID 8661298
4-[4-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]phenyl]butan-2-one
CID 7643282
(2-amino-2-oxoethyl) (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898644
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2R)-2-benzamidopropanoate
CID 2568116
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2535668
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 5-methylpyrazine-2-carboxylate
CID 7950137
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-nitrobenzoate
CID 9454718
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 41167131
phenacyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 47004107
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898458

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (CID 2447219) is [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is O=C(OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2)[C@H]1CC(=O)N(CCc2ccccc2)C1.
What is the InChIKey of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The InChIKey is PDYCDWYOTSOLHX-KMRXNPHXSA-N. The full InChI is InChI=1S/C28H26FNO5/c29-24-13-22(26-23(14-24)18-34-28(35-26)20-9-5-2-6-10-20)17-33-27(32)21-15-25(31)30(16-21)12-11-19-7-3-1-4-8-19/h1-10,13-14,21,28H,11-12,15-18H2/t21-,28-/m0/s1.
What are the key properties of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate has a molecular weight of 475.52 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 2447219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).