ethyl 1-(3,4-dimethoxyphenyl)-4-oxopyrrolidine-3-carboxylate

C15H19NO5 — CID 23053182

IUPACethyl 1-(3,4-dimethoxyphenyl)-4-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(c2ccc(OC)c(OC)c2)CC1=O
InChIInChI=1S/C15H19NO5/c1-4-21-15(18)11-8-16(9-12(11)17)10-5-6-13(19-2)14(7-10)20-3/h5-7,11H,4,8-9H2,1-3H3
InChIKeyFDXCPRGHZUDDRT-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.27
Rot. Bonds5

About ethyl 1-(3,4-dimethoxyphenyl)-4-oxopyrrolidine-3-carboxylate

ethyl 1-(3,4-dimethoxyphenyl)-4-oxopyrrolidine-3-carboxylate (PubChem CID 23053182) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is ethyl 1-(3,4-dimethoxyphenyl)-4-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-dimethoxyphenyl)-4-oxopyrrolidine-3-carboxylate
PubChem CID23053182
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Nameethyl 1-(3,4-dimethoxyphenyl)-4-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(c2ccc(OC)c(OC)c2)CC1=O
InChIInChI=1S/C15H19NO5/c1-4-21-15(18)11-8-16(9-12(11)17)10-5-6-13(19-2)14(7-10)20-3/h5-7,11H,4,8-9H2,1-3H3
InChIKeyFDXCPRGHZUDDRT-UHFFFAOYSA-N
XLogP1.27
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(3-chlorophenyl)-4-oxopyrrolidine-3-carboxylate
CID 23052901
ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981205
ethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate
CID 117010011
ethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
CID 23053060
ethyl 1-[(4-methylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
CID 23052699
ethyl 1-[(2,5-dimethylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
CID 23053191
ethyl 1-(3-fluoro-4-methoxyphenyl)piperidine-3-carboxylate
CID 82537653
methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981204
diethyl 1-(3,4-dimethoxyphenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 71599027
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
4-amino-1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 150618822
1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 82537806

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-dimethoxyphenyl)-4-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(3,4-dimethoxyphenyl)-4-oxopyrrolidine-3-carboxylate (CID 23053182) is ethyl 1-(3,4-dimethoxyphenyl)-4-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-dimethoxyphenyl)-4-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3,4-dimethoxyphenyl)-4-oxopyrrolidine-3-carboxylate is CCOC(=O)C1CN(c2ccc(OC)c(OC)c2)CC1=O.
What is the InChIKey of ethyl 1-(3,4-dimethoxyphenyl)-4-oxopyrrolidine-3-carboxylate?
The InChIKey is FDXCPRGHZUDDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-4-21-15(18)11-8-16(9-12(11)17)10-5-6-13(19-2)14(7-10)20-3/h5-7,11H,4,8-9H2,1-3H3.
What are the key properties of ethyl 1-(3,4-dimethoxyphenyl)-4-oxopyrrolidine-3-carboxylate?
ethyl 1-(3,4-dimethoxyphenyl)-4-oxopyrrolidine-3-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4-dimethoxyphenyl)-4-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 23053182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).