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

C16H19NO6 — CID 11809399

IUPAC[(2R,3S,4R)-4-acetyloxy-2-(4-methoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate
SMILESCOc1ccc([C@@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)N2C)cc1
InChIInChI=1S/C16H19NO6/c1-9(18)22-14-13(11-5-7-12(21-4)8-6-11)17(3)16(20)15(14)23-10(2)19/h5-8,13-15H,1-4H3/t13-,14+,15-/m1/s1
InChIKeyOEOVUZWSAVVQNB-QLFBSQMISA-N
MW321.33 g/mol
LogP1.07
Rot. Bonds4

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

[(2R,3S,4R)-4-acetyloxy-2-(4-methoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate (PubChem CID 11809399) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is [(2R,3S,4R)-4-acetyloxy-2-(4-methoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-acetyloxy-2-(4-methoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate
PubChem CID11809399
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name[(2R,3S,4R)-4-acetyloxy-2-(4-methoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate
SMILESCOc1ccc([C@@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)N2C)cc1
InChIInChI=1S/C16H19NO6/c1-9(18)22-14-13(11-5-7-12(21-4)8-6-11)17(3)16(20)15(14)23-10(2)19/h5-8,13-15H,1-4H3/t13-,14+,15-/m1/s1
InChIKeyOEOVUZWSAVVQNB-QLFBSQMISA-N
XLogP1.07
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-acetyloxy-2-(4-methoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3S,4R)-4-acetyloxy-2-(4-methoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate (CID 11809399) is [(2R,3S,4R)-4-acetyloxy-2-(4-methoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R)-4-acetyloxy-2-(4-methoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R)-4-acetyloxy-2-(4-methoxyphenyl)-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)cc1.
What is the InChIKey of [(2R,3S,4R)-4-acetyloxy-2-(4-methoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate?
The InChIKey is OEOVUZWSAVVQNB-QLFBSQMISA-N. The full InChI is InChI=1S/C16H19NO6/c1-9(18)22-14-13(11-5-7-12(21-4)8-6-11)17(3)16(20)15(14)23-10(2)19/h5-8,13-15H,1-4H3/t13-,14+,15-/m1/s1.
What are the key properties of [(2R,3S,4R)-4-acetyloxy-2-(4-methoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate?
[(2R,3S,4R)-4-acetyloxy-2-(4-methoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate has a molecular weight of 321.33 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-acetyloxy-2-(4-methoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 11809399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).