[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C27H24FNO6 — CID 40942087

IUPAC[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1N1C[C@H](C(=O)OCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)CC1=O
InChIInChI=1S/C27H24FNO6/c1-32-23-10-6-5-9-22(23)29-14-18(13-24(29)30)26(31)33-15-19-11-21(28)12-20-16-34-27(35-25(19)20)17-7-3-2-4-8-17/h2-12,18,27H,13-16H2,1H3/t18-,27-/m1/s1
InChIKeyCWBPMKSVAOMWIT-DNOBIOAJSA-N
MW477.49 g/mol
LogP4.54
Rot. Bonds6

About [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 40942087) has the molecular formula C27H24FNO6 and a molecular weight of 477.49 g/mol. Its IUPAC name is [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID40942087
Molecular FormulaC27H24FNO6
Molecular Weight477.49 g/mol
Exact Mass477.16
IUPAC Name[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1N1C[C@H](C(=O)OCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)CC1=O
InChIInChI=1S/C27H24FNO6/c1-32-23-10-6-5-9-22(23)29-14-18(13-24(29)30)26(31)33-15-19-11-21(28)12-20-16-34-27(35-25(19)20)17-7-3-2-4-8-17/h2-12,18,27H,13-16H2,1H3/t18-,27-/m1/s1
InChIKeyCWBPMKSVAOMWIT-DNOBIOAJSA-N
XLogP4.54
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 2447219
benzyl (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545638
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate
CID 7890823
(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 4-amino-5-chloro-2-methoxybenzoate
CID 16578281
ethyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075916
(4-methylphenyl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7543997
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55475183
1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941796
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7544042
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 45355885
[(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
(5-phenyl-1,3-oxazol-2-yl)methyl (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545530

Frequently Asked Questions

What is the IUPAC name of [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 40942087) is [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccccc1N1C[C@H](C(=O)OCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)CC1=O.
What is the InChIKey of [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CWBPMKSVAOMWIT-DNOBIOAJSA-N. The full InChI is InChI=1S/C27H24FNO6/c1-32-23-10-6-5-9-22(23)29-14-18(13-24(29)30)26(31)33-15-19-11-21(28)12-20-16-34-27(35-25(19)20)17-7-3-2-4-8-17/h2-12,18,27H,13-16H2,1H3/t18-,27-/m1/s1.
What are the key properties of [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 477.49 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 40942087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).