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

C17H19NO7 — CID 24827233

IUPAC[(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)N(Cc2ccccc2)C(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H19NO7/c1-10(19)23-14-15(24-11(2)20)17(25-12(3)21)18(16(14)22)9-13-7-5-4-6-8-13/h4-8,14-15,17H,9H2,1-3H3/t14-,15-,17-/m1/s1
InChIKeyUYUVTJQCTNMFTG-BFYDXBDKSA-N
MW349.34 g/mol
LogP0.78
Rot. Bonds5

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

[(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate (PubChem CID 24827233) has the molecular formula C17H19NO7 and a molecular weight of 349.34 g/mol. Its IUPAC name is [(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
PubChem CID24827233
Molecular FormulaC17H19NO7
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name[(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)N(Cc2ccccc2)C(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H19NO7/c1-10(19)23-14-15(24-11(2)20)17(25-12(3)21)18(16(14)22)9-13-7-5-4-6-8-13/h4-8,14-15,17H,9H2,1-3H3/t14-,15-,17-/m1/s1
InChIKeyUYUVTJQCTNMFTG-BFYDXBDKSA-N
XLogP0.78
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S)-4-acetyloxy-1-benzyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate
CID 102012893
[(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 10637302
methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 11312347
[(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate
CID 10616952
(2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate
CID 69107040
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 44597556
[(2S)-4-benzyl-1-methylpiperazin-2-yl] acetate
CID 66769581
[(2R,3S)-2-benzyl-1-ethoxy-4-oxoazetidin-3-yl] acetate
CID 70202991
(6-acetyloxy-1-methyl-2-oxo-4,5-diphenylpiperidin-3-yl) acetate
CID 102316172
[(4S,5R,6R)-1,6-dibenzyl-4-[(1S)-1-bromo-2-phenylethyl]-2-oxo-1,3-diazinan-5-yl] acetate
CID 10815845
(2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde
CID 102475889

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate (CID 24827233) is [(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)N(Cc2ccccc2)C(=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate?
The InChIKey is UYUVTJQCTNMFTG-BFYDXBDKSA-N. The full InChI is InChI=1S/C17H19NO7/c1-10(19)23-14-15(24-11(2)20)17(25-12(3)21)18(16(14)22)9-13-7-5-4-6-8-13/h4-8,14-15,17H,9H2,1-3H3/t14-,15-,17-/m1/s1.
What are the key properties of [(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate?
[(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate has a molecular weight of 349.34 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 24827233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).