[(2R,3S,4R)-4-acetyloxy-2-(2,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate

C17H21NO7 — CID 11013564

IUPAC[(2R,3S,4R)-4-acetyloxy-2-(2,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate
SMILESCOc1ccc([C@@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)N2C)c(OC)c1
InChIInChI=1S/C17H21NO7/c1-9(19)24-15-14(18(3)17(21)16(15)25-10(2)20)12-7-6-11(22-4)8-13(12)23-5/h6-8,14-16H,1-5H3/t14-,15+,16-/m1/s1
InChIKeyZQPWCOGRASJMDY-OWCLPIDISA-N
MW351.36 g/mol
LogP1.08
Rot. Bonds5

About [(2R,3S,4R)-4-acetyloxy-2-(2,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate

[(2R,3S,4R)-4-acetyloxy-2-(2,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate (PubChem CID 11013564) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is [(2R,3S,4R)-4-acetyloxy-2-(2,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-acetyloxy-2-(2,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate
PubChem CID11013564
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Name[(2R,3S,4R)-4-acetyloxy-2-(2,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate
SMILESCOc1ccc([C@@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)N2C)c(OC)c1
InChIInChI=1S/C17H21NO7/c1-9(19)24-15-14(18(3)17(21)16(15)25-10(2)20)12-7-6-11(22-4)8-13(12)23-5/h6-8,14-16H,1-5H3/t14-,15+,16-/m1/s1
InChIKeyZQPWCOGRASJMDY-OWCLPIDISA-N
XLogP1.08
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-acetyloxy-2-(2,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3S,4R)-4-acetyloxy-2-(2,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate (CID 11013564) is [(2R,3S,4R)-4-acetyloxy-2-(2,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R)-4-acetyloxy-2-(2,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R)-4-acetyloxy-2-(2,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate is COc1ccc([C@@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)N2C)c(OC)c1.
What is the InChIKey of [(2R,3S,4R)-4-acetyloxy-2-(2,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate?
The InChIKey is ZQPWCOGRASJMDY-OWCLPIDISA-N. The full InChI is InChI=1S/C17H21NO7/c1-9(19)24-15-14(18(3)17(21)16(15)25-10(2)20)12-7-6-11(22-4)8-13(12)23-5/h6-8,14-16H,1-5H3/t14-,15+,16-/m1/s1.
What are the key properties of [(2R,3S,4R)-4-acetyloxy-2-(2,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate?
[(2R,3S,4R)-4-acetyloxy-2-(2,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate has a molecular weight of 351.36 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-acetyloxy-2-(2,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 11013564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).