4-Phenyl-5,5-dicarbethoxy-2-pyrrolidinone

C16H19NO5 — CID 98627

IUPACdiethyl 5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(CC(=O)N1)C2=CC=CC=C2)C(=O)OCC
InChIInChI=1S/C16H19NO5/c1-3-21-14(19)16(15(20)22-4-2)12(10-13(18)17-16)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,17,18)
InChIKeyRQXLSXSKRKTNTK-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.60
Rot. Bonds7

About 4-Phenyl-5,5-dicarbethoxy-2-pyrrolidinone

4-Phenyl-5,5-dicarbethoxy-2-pyrrolidinone (PubChem CID 98627) has the molecular formula C16H19NO5 and a molecular weight of 305.32 g/mol. Its IUPAC name is diethyl 5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Name4-Phenyl-5,5-dicarbethoxy-2-pyrrolidinone
PubChem CID98627
Molecular FormulaC16H19NO5
Molecular Weight305.32 g/mol
Exact Mass305.13
IUPAC Namediethyl 5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(CC(=O)N1)C2=CC=CC=C2)C(=O)OCC
InChIInChI=1S/C16H19NO5/c1-3-21-14(19)16(15(20)22-4-2)12(10-13(18)17-16)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,17,18)
InChIKeyRQXLSXSKRKTNTK-UHFFFAOYSA-N
XLogP1.60
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity424

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-Phenyl-5,5-dicarbethoxy-2-pyrrolidinone?
The IUPAC name of 4-Phenyl-5,5-dicarbethoxy-2-pyrrolidinone (CID 98627) is diethyl 5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for 4-Phenyl-5,5-dicarbethoxy-2-pyrrolidinone?
The canonical SMILES for 4-Phenyl-5,5-dicarbethoxy-2-pyrrolidinone is CCOC(=O)C1(C(CC(=O)N1)C2=CC=CC=C2)C(=O)OCC.
What is the InChIKey of 4-Phenyl-5,5-dicarbethoxy-2-pyrrolidinone?
The InChIKey is RQXLSXSKRKTNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-3-21-14(19)16(15(20)22-4-2)12(10-13(18)17-16)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,17,18).
What are the key properties of 4-Phenyl-5,5-dicarbethoxy-2-pyrrolidinone?
4-Phenyl-5,5-dicarbethoxy-2-pyrrolidinone has a molecular weight of 305.32 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Phenyl-5,5-dicarbethoxy-2-pyrrolidinone is sourced from PubChem (CID 98627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).