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

C23H25NO6 — CID 9004163

IUPAC[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(OC)c(N2C[C@H](C(=O)O[C@@H](C)C(=O)c3ccc(C)cc3)CC2=O)c1
InChIInChI=1S/C23H25NO6/c1-14-5-7-16(8-6-14)22(26)15(2)30-23(27)17-11-21(25)24(13-17)19-12-18(28-3)9-10-20(19)29-4/h5-10,12,15,17H,11,13H2,1-4H3/t15-,17+/m0/s1
InChIKeyNVXWSLPSOFSXCM-DOTOQJQBSA-N
MW411.45 g/mol
LogP3.18
Rot. Bonds7

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

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9004163) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9004163
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(OC)c(N2C[C@H](C(=O)O[C@@H](C)C(=O)c3ccc(C)cc3)CC2=O)c1
InChIInChI=1S/C23H25NO6/c1-14-5-7-16(8-6-14)22(26)15(2)30-23(27)17-11-21(25)24(13-17)19-12-18(28-3)9-10-20(19)29-4/h5-10,12,15,17H,11,13H2,1-4H3/t15-,17+/m0/s1
InChIKeyNVXWSLPSOFSXCM-DOTOQJQBSA-N
XLogP3.18
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.18
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-fluorophenyl)-1-oxopropan-2-yl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725429
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004099
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004026
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004049
(4-methoxyphenyl) 1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42999797
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 1218770
[1-(4-methylphenyl)-1-oxopropan-2-yl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 11837784
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 51968209
(4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8961297
(3R)-1-(2,5-dimethoxyphenyl)-N,N-dimethyl-5-oxopyrrolidine-3-carboxamide
CID 9396041
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004011

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9004163) is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(OC)c(N2C[C@H](C(=O)O[C@@H](C)C(=O)c3ccc(C)cc3)CC2=O)c1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NVXWSLPSOFSXCM-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H25NO6/c1-14-5-7-16(8-6-14)22(26)15(2)30-23(27)17-11-21(25)24(13-17)19-12-18(28-3)9-10-20(19)29-4/h5-10,12,15,17H,11,13H2,1-4H3/t15-,17+/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 411.45 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9004163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).