ethyl 3-(2-acetyloxy-2,2-diphenylethyl)-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate

C30H29NO6 — CID 15364136

IUPACethyl 3-(2-acetyloxy-2,2-diphenylethyl)-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(CC(OC(C)=O)(c2ccccc2)c2ccccc2)C(=O)CN(Cc2ccccc2)C1=O
InChIInChI=1S/C30H29NO6/c1-3-36-28(35)29(26(33)20-31(27(29)34)19-23-13-7-4-8-14-23)21-30(37-22(2)32,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18H,3,19-21H2,1-2H3
InChIKeyDDKIMQUFMPIEAA-UHFFFAOYSA-N
MW499.56 g/mol
LogP4.04
Rot. Bonds9

About ethyl 3-(2-acetyloxy-2,2-diphenylethyl)-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate

ethyl 3-(2-acetyloxy-2,2-diphenylethyl)-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate (PubChem CID 15364136) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is ethyl 3-(2-acetyloxy-2,2-diphenylethyl)-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-acetyloxy-2,2-diphenylethyl)-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate
PubChem CID15364136
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Nameethyl 3-(2-acetyloxy-2,2-diphenylethyl)-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(CC(OC(C)=O)(c2ccccc2)c2ccccc2)C(=O)CN(Cc2ccccc2)C1=O
InChIInChI=1S/C30H29NO6/c1-3-36-28(35)29(26(33)20-31(27(29)34)19-23-13-7-4-8-14-23)21-30(37-22(2)32,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18H,3,19-21H2,1-2H3
InChIKeyDDKIMQUFMPIEAA-UHFFFAOYSA-N
XLogP4.04
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-acetyloxy-2,2-diphenylethyl)-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 3-(2-acetyloxy-2,2-diphenylethyl)-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate (CID 15364136) is ethyl 3-(2-acetyloxy-2,2-diphenylethyl)-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 3-(2-acetyloxy-2,2-diphenylethyl)-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 3-(2-acetyloxy-2,2-diphenylethyl)-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate is CCOC(=O)C1(CC(OC(C)=O)(c2ccccc2)c2ccccc2)C(=O)CN(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 3-(2-acetyloxy-2,2-diphenylethyl)-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate?
The InChIKey is DDKIMQUFMPIEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO6/c1-3-36-28(35)29(26(33)20-31(27(29)34)19-23-13-7-4-8-14-23)21-30(37-22(2)32,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18H,3,19-21H2,1-2H3.
What are the key properties of ethyl 3-(2-acetyloxy-2,2-diphenylethyl)-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate?
ethyl 3-(2-acetyloxy-2,2-diphenylethyl)-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate has a molecular weight of 499.56 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-acetyloxy-2,2-diphenylethyl)-1-benzyl-2,4-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 15364136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).