(3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C21H22FNO6 — CID 7725361

IUPAC(3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(N2C[C@H](C(=O)OCc3ccc(OC)c(F)c3)CC2=O)c(OC)c1
InChIInChI=1S/C21H22FNO6/c1-26-15-5-6-17(19(10-15)28-3)23-11-14(9-20(23)24)21(25)29-12-13-4-7-18(27-2)16(22)8-13/h4-8,10,14H,9,11-12H2,1-3H3/t14-/m1/s1
InChIKeyIDTTVOISHXTIEP-CQSZACIVSA-N
MW403.41 g/mol
LogP2.95
Rot. Bonds7

About (3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

(3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7725361) has the molecular formula C21H22FNO6 and a molecular weight of 403.41 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7725361
Molecular FormulaC21H22FNO6
Molecular Weight403.41 g/mol
Exact Mass403.14
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(N2C[C@H](C(=O)OCc3ccc(OC)c(F)c3)CC2=O)c(OC)c1
InChIInChI=1S/C21H22FNO6/c1-26-15-5-6-17(19(10-15)28-3)23-11-14(9-20(23)24)21(25)29-12-13-4-7-18(27-2)16(22)8-13/h4-8,10,14H,9,11-12H2,1-3H3/t14-/m1/s1
InChIKeyIDTTVOISHXTIEP-CQSZACIVSA-N
XLogP2.95
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634459
(3-fluoro-4-methoxyphenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55325705
(3-fluoro-4-methoxyphenyl)methyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7891959
[2-(tert-butylamino)-2-oxoethyl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725312
(3-fluoro-4-methoxyphenyl)methyl (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928768
benzyl (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545638
(4-methylphenyl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7543997
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580333
[2-(2-methylpropylamino)-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725322
N-[(4-chlorophenyl)methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55334367
(3-fluoro-4-methoxyphenyl)methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7576658
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725335

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7725361) is (3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(N2C[C@H](C(=O)OCc3ccc(OC)c(F)c3)CC2=O)c(OC)c1.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is IDTTVOISHXTIEP-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22FNO6/c1-26-15-5-6-17(19(10-15)28-3)23-11-14(9-20(23)24)21(25)29-12-13-4-7-18(27-2)16(22)8-13/h4-8,10,14H,9,11-12H2,1-3H3/t14-/m1/s1.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
(3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 403.41 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7725361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).