(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

C22H22FNO5 — CID 55475183

IUPAC(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2CC(C(=O)OCc3cc(F)cc4c3OCOC4)CC2=O)cc1
InChIInChI=1S/C22H22FNO5/c1-2-14-3-5-19(6-4-14)24-10-15(9-20(24)25)22(26)28-12-17-8-18(23)7-16-11-27-13-29-21(16)17/h3-8,15H,2,9-13H2,1H3
InChIKeySZWRUOPFUOVKTM-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.35
Rot. Bonds5

About (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 55475183) has the molecular formula C22H22FNO5 and a molecular weight of 399.42 g/mol. Its IUPAC name is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID55475183
Molecular FormulaC22H22FNO5
Molecular Weight399.42 g/mol
Exact Mass399.15
IUPAC Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2CC(C(=O)OCc3cc(F)cc4c3OCOC4)CC2=O)cc1
InChIInChI=1S/C22H22FNO5/c1-2-14-3-5-19(6-4-14)24-10-15(9-20(24)25)22(26)28-12-17-8-18(23)7-16-11-27-13-29-21(16)17/h3-8,15H,2,9-13H2,1H3
InChIKeySZWRUOPFUOVKTM-UHFFFAOYSA-N
XLogP3.35
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate
CID 9476010
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 2117412
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 40942087
(4-fluorophenyl)methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 19615469
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55476521
(4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1096995
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2079488
(7-ethyl-2-oxochromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524471
(3-fluoro-4-methoxyphenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55325705
[2-(methylamino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524633
(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55327051
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 55475183) is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccc(N2CC(C(=O)OCc3cc(F)cc4c3OCOC4)CC2=O)cc1.
What is the InChIKey of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is SZWRUOPFUOVKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO5/c1-2-14-3-5-19(6-4-14)24-10-15(9-20(24)25)22(26)28-12-17-8-18(23)7-16-11-27-13-29-21(16)17/h3-8,15H,2,9-13H2,1H3.
What are the key properties of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 399.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 55475183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).