diethyl (3E)-3-(2-oxo-2-phenylmethoxyethylidene)pyrrolidine-1,2-dicarboxylate

C19H23NO6 — CID 67887926

IUPACdiethyl (3E)-3-(2-oxo-2-phenylmethoxyethylidene)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1/C(=C/C(=O)OCc2ccccc2)CCN1C(=O)OCC
InChIInChI=1S/C19H23NO6/c1-3-24-18(22)17-15(10-11-20(17)19(23)25-4-2)12-16(21)26-13-14-8-6-5-7-9-14/h5-9,12,17H,3-4,10-11,13H2,1-2H3/b15-12+
InChIKeyZLOLBPIYQAJZBJ-NTCAYCPXSA-N
MW361.39 g/mol
LogP2.45
Rot. Bonds6

About diethyl (3E)-3-(2-oxo-2-phenylmethoxyethylidene)pyrrolidine-1,2-dicarboxylate

diethyl (3E)-3-(2-oxo-2-phenylmethoxyethylidene)pyrrolidine-1,2-dicarboxylate (PubChem CID 67887926) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is diethyl (3E)-3-(2-oxo-2-phenylmethoxyethylidene)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3E)-3-(2-oxo-2-phenylmethoxyethylidene)pyrrolidine-1,2-dicarboxylate
PubChem CID67887926
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Namediethyl (3E)-3-(2-oxo-2-phenylmethoxyethylidene)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1/C(=C/C(=O)OCc2ccccc2)CCN1C(=O)OCC
InChIInChI=1S/C19H23NO6/c1-3-24-18(22)17-15(10-11-20(17)19(23)25-4-2)12-16(21)26-13-14-8-6-5-7-9-14/h5-9,12,17H,3-4,10-11,13H2,1-2H3/b15-12+
InChIKeyZLOLBPIYQAJZBJ-NTCAYCPXSA-N
XLogP2.45
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 10925168
1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate
CID 141178625
1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate
CID 124582434
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
1-O-benzyl 2-O-ethyl (2S,5S)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193062
1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193064
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate
CID 129406668
benzyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate
CID 99906294
diethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 15618374

Frequently Asked Questions

What is the IUPAC name of diethyl (3E)-3-(2-oxo-2-phenylmethoxyethylidene)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of diethyl (3E)-3-(2-oxo-2-phenylmethoxyethylidene)pyrrolidine-1,2-dicarboxylate (CID 67887926) is diethyl (3E)-3-(2-oxo-2-phenylmethoxyethylidene)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for diethyl (3E)-3-(2-oxo-2-phenylmethoxyethylidene)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for diethyl (3E)-3-(2-oxo-2-phenylmethoxyethylidene)pyrrolidine-1,2-dicarboxylate is CCOC(=O)C1/C(=C/C(=O)OCc2ccccc2)CCN1C(=O)OCC.
What is the InChIKey of diethyl (3E)-3-(2-oxo-2-phenylmethoxyethylidene)pyrrolidine-1,2-dicarboxylate?
The InChIKey is ZLOLBPIYQAJZBJ-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H23NO6/c1-3-24-18(22)17-15(10-11-20(17)19(23)25-4-2)12-16(21)26-13-14-8-6-5-7-9-14/h5-9,12,17H,3-4,10-11,13H2,1-2H3/b15-12+.
What are the key properties of diethyl (3E)-3-(2-oxo-2-phenylmethoxyethylidene)pyrrolidine-1,2-dicarboxylate?
diethyl (3E)-3-(2-oxo-2-phenylmethoxyethylidene)pyrrolidine-1,2-dicarboxylate has a molecular weight of 361.39 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3E)-3-(2-oxo-2-phenylmethoxyethylidene)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 67887926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).