[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C22H22FNO6 — CID 7725429

IUPAC[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)c3ccc(F)cc3)CC2=O)c(OC)c1
InChIInChI=1S/C22H22FNO6/c1-13(21(26)14-4-6-16(23)7-5-14)30-22(27)15-10-20(25)24(12-15)18-9-8-17(28-2)11-19(18)29-3/h4-9,11,13,15H,10,12H2,1-3H3/t13-,15+/m0/s1
InChIKeyMDJRDJKXZUTNQC-DZGCQCFKSA-N
MW415.42 g/mol
LogP3.01
Rot. Bonds7

About [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7725429) has the molecular formula C22H22FNO6 and a molecular weight of 415.42 g/mol. Its IUPAC name is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7725429
Molecular FormulaC22H22FNO6
Molecular Weight415.42 g/mol
Exact Mass415.14
IUPAC Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)c3ccc(F)cc3)CC2=O)c(OC)c1
InChIInChI=1S/C22H22FNO6/c1-13(21(26)14-4-6-16(23)7-5-14)30-22(27)15-10-20(25)24(12-15)18-9-8-17(28-2)11-19(18)29-3/h4-9,11,13,15H,10,12H2,1-3H3/t13-,15+/m0/s1
InChIKeyMDJRDJKXZUTNQC-DZGCQCFKSA-N
XLogP3.01
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004151
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004163
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004099
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830281
1-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 51148416
[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42208379
(3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725361
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004011
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004012
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004049
N-(2,5-difluorophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51158561
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 26007758

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7725429) is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)c3ccc(F)cc3)CC2=O)c(OC)c1.
What is the InChIKey of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MDJRDJKXZUTNQC-DZGCQCFKSA-N. The full InChI is InChI=1S/C22H22FNO6/c1-13(21(26)14-4-6-16(23)7-5-14)30-22(27)15-10-20(25)24(12-15)18-9-8-17(28-2)11-19(18)29-3/h4-9,11,13,15H,10,12H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 415.42 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7725429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).