ethyl 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylate

C15H19NO5 — CID 13248011

IUPACethyl 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NCC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H19NO5/c1-4-21-15(18)13-10(8-16-14(13)17)9-5-6-11(19-2)12(7-9)20-3/h5-7,10,13H,4,8H2,1-3H3,(H,16,17)
InChIKeyPQCRPXRLLDACRS-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.10
Rot. Bonds5

About ethyl 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylate

ethyl 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylate (PubChem CID 13248011) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylate
PubChem CID13248011
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Nameethyl 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NCC1c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H19NO5/c1-4-21-15(18)13-10(8-16-14(13)17)9-5-6-11(19-2)12(7-9)20-3/h5-7,10,13H,4,8H2,1-3H3,(H,16,17)
InChIKeyPQCRPXRLLDACRS-UHFFFAOYSA-N
XLogP1.10
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.10
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 ethyl 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylate (CID 13248011) is ethyl 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylate is CCOC(=O)C1C(=O)NCC1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylate?
The InChIKey is PQCRPXRLLDACRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-4-21-15(18)13-10(8-16-14(13)17)9-5-6-11(19-2)12(7-9)20-3/h5-7,10,13H,4,8H2,1-3H3,(H,16,17).
What are the key properties of ethyl 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylate?
ethyl 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethoxyphenyl)-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 13248011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).