[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate

C23H31NO6 — CID 11927469

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)[C@@H]2CC(=O)N([C@@H]3CCC[C@@H](C)[C@H]3C)C2)c1
InChIInChI=1S/C23H31NO6/c1-14-6-5-7-19(15(14)2)24-12-16(10-22(24)26)23(27)30-13-20(25)18-11-17(28-3)8-9-21(18)29-4/h8-9,11,14-16,19H,5-7,10,12-13H2,1-4H3/t14-,15-,16-,19-/m1/s1
InChIKeyYXTVJOCHDSDZQS-YKTARERQSA-N
MW417.50 g/mol
LogP3.10
Rot. Bonds7

About [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 11927469) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID11927469
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)[C@@H]2CC(=O)N([C@@H]3CCC[C@@H](C)[C@H]3C)C2)c1
InChIInChI=1S/C23H31NO6/c1-14-6-5-7-19(15(14)2)24-12-16(10-22(24)26)23(27)30-13-20(25)18-11-17(28-3)8-9-21(18)29-4/h8-9,11,14-16,19H,5-7,10,12-13H2,1-4H3/t14-,15-,16-,19-/m1/s1
InChIKeyYXTVJOCHDSDZQS-YKTARERQSA-N
XLogP3.10
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8506444
[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928846
[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928847
(3-fluoro-4-methoxyphenyl)methyl (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928768
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928876
[2-(2-methoxyanilino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928998
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927843
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 2111279
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927758
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927760
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871301
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 8504873

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (CID 11927469) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is COc1ccc(OC)c(C(=O)COC(=O)[C@@H]2CC(=O)N([C@@H]3CCC[C@@H](C)[C@H]3C)C2)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YXTVJOCHDSDZQS-YKTARERQSA-N. The full InChI is InChI=1S/C23H31NO6/c1-14-6-5-7-19(15(14)2)24-12-16(10-22(24)26)23(27)30-13-20(25)18-11-17(28-3)8-9-21(18)29-4/h8-9,11,14-16,19H,5-7,10,12-13H2,1-4H3/t14-,15-,16-,19-/m1/s1.
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 417.50 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 11927469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).