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

C17H19NO6 — CID 102405138

IUPAC[(2R,3S,4R)-1-acetyl-4-acetyloxy-2-benzyl-5-oxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](Cc2ccccc2)N(C(C)=O)C(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H19NO6/c1-10(19)18-14(9-13-7-5-4-6-8-13)15(23-11(2)20)16(17(18)22)24-12(3)21/h4-8,14-16H,9H2,1-3H3/t14-,15+,16-/m1/s1
InChIKeyRJHARAPOVPEZST-OWCLPIDISA-N
MW333.34 g/mol
LogP0.85
Rot. Bonds4

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

[(2R,3S,4R)-1-acetyl-4-acetyloxy-2-benzyl-5-oxopyrrolidin-3-yl] acetate (PubChem CID 102405138) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is [(2R,3S,4R)-1-acetyl-4-acetyloxy-2-benzyl-5-oxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-1-acetyl-4-acetyloxy-2-benzyl-5-oxopyrrolidin-3-yl] acetate
PubChem CID102405138
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name[(2R,3S,4R)-1-acetyl-4-acetyloxy-2-benzyl-5-oxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](Cc2ccccc2)N(C(C)=O)C(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H19NO6/c1-10(19)18-14(9-13-7-5-4-6-8-13)15(23-11(2)20)16(17(18)22)24-12(3)21/h4-8,14-16H,9H2,1-3H3/t14-,15+,16-/m1/s1
InChIKeyRJHARAPOVPEZST-OWCLPIDISA-N
XLogP0.85
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-1-acetyl-4-acetyloxy-2-benzyl-5-oxopyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3S,4R)-1-acetyl-4-acetyloxy-2-benzyl-5-oxopyrrolidin-3-yl] acetate (CID 102405138) is [(2R,3S,4R)-1-acetyl-4-acetyloxy-2-benzyl-5-oxopyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R)-1-acetyl-4-acetyloxy-2-benzyl-5-oxopyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R)-1-acetyl-4-acetyloxy-2-benzyl-5-oxopyrrolidin-3-yl] acetate is CC(=O)O[C@H]1[C@@H](Cc2ccccc2)N(C(C)=O)C(=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R)-1-acetyl-4-acetyloxy-2-benzyl-5-oxopyrrolidin-3-yl] acetate?
The InChIKey is RJHARAPOVPEZST-OWCLPIDISA-N. The full InChI is InChI=1S/C17H19NO6/c1-10(19)18-14(9-13-7-5-4-6-8-13)15(23-11(2)20)16(17(18)22)24-12(3)21/h4-8,14-16H,9H2,1-3H3/t14-,15+,16-/m1/s1.
What are the key properties of [(2R,3S,4R)-1-acetyl-4-acetyloxy-2-benzyl-5-oxopyrrolidin-3-yl] acetate?
[(2R,3S,4R)-1-acetyl-4-acetyloxy-2-benzyl-5-oxopyrrolidin-3-yl] acetate has a molecular weight of 333.34 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-1-acetyl-4-acetyloxy-2-benzyl-5-oxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 102405138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).