(2,2-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl) acetate

C17H19NO7 — CID 154574218

IUPAC(2,2-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl) acetate
SMILESCC(=O)OC1CC(=O)N(Cc2ccccc2)C1(OC(C)=O)OC(C)=O
InChIInChI=1S/C17H19NO7/c1-11(19)23-15-9-16(22)18(10-14-7-5-4-6-8-14)17(15,24-12(2)20)25-13(3)21/h4-8,15H,9-10H2,1-3H3
InChIKeyHYKCDMKMUFGORG-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.13
Rot. Bonds5

About (2,2-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl) acetate

(2,2-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl) acetate (PubChem CID 154574218) has the molecular formula C17H19NO7 and a molecular weight of 349.34 g/mol. Its IUPAC name is (2,2-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl) acetate.

Molecular Properties

Compound Name(2,2-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl) acetate
PubChem CID154574218
Molecular FormulaC17H19NO7
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name(2,2-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl) acetate
SMILESCC(=O)OC1CC(=O)N(Cc2ccccc2)C1(OC(C)=O)OC(C)=O
InChIInChI=1S/C17H19NO7/c1-11(19)23-15-9-16(22)18(10-14-7-5-4-6-8-14)17(15,24-12(2)20)25-13(3)21/h4-8,15H,9-10H2,1-3H3
InChIKeyHYKCDMKMUFGORG-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-Pyrrolidinone, 5-(1-methylethoxy)-1-(phenylmethyl)-, (+-)-
CID 3077960
1,3-Dioxolane-2-acetamide, alpha-(2-(acetyloxy)ethyl)-2-methyl-N-((4-methylphenyl)methyl)-
CID 3077849
ethyl (3R,4S)-4-acetyloxy-1-benzyl-3-fluoropyrrolidine-3-carboxylate
CID 134848585
methyl (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 10333706
[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate
CID 1512523
N,N-dibenzyl-3-(2-methyl-1,3-dioxolan-2-yl)propanamide
CID 10640829
[(3S,4R)-4-acetyloxy-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate
CID 10935626
[(2R)-4-(dibenzylamino)-1-methoxy-1-oxobutan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 11812680
(3aR,6aS)-5-benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione
CID 12056364
(3S)-3-Oxo-butanoic acid 1-(phenylmethyl)-3-pyrrolidinyl ester
CID 13652814
ethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 23583731
(3r,4s)-Ethyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 23583732

Frequently Asked Questions

What is the IUPAC name of (2,2-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl) acetate?
The IUPAC name of (2,2-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl) acetate (CID 154574218) is (2,2-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl) acetate.
What is the SMILES notation for (2,2-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl) acetate?
The canonical SMILES for (2,2-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl) acetate is CC(=O)OC1CC(=O)N(Cc2ccccc2)C1(OC(C)=O)OC(C)=O.
What is the InChIKey of (2,2-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl) acetate?
The InChIKey is HYKCDMKMUFGORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO7/c1-11(19)23-15-9-16(22)18(10-14-7-5-4-6-8-14)17(15,24-12(2)20)25-13(3)21/h4-8,15H,9-10H2,1-3H3.
What are the key properties of (2,2-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl) acetate?
(2,2-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl) acetate has a molecular weight of 349.34 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl) acetate is sourced from PubChem (CID 154574218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).