2-O-ethyl 1-O-methyl (2S,3R,5S)-4-oxo-3,5-diphenylpyrrolidine-1,2-dicarboxylate

C21H21NO5 — CID 134866545

IUPAC2-O-ethyl 1-O-methyl (2S,3R,5S)-4-oxo-3,5-diphenylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)C(=O)[C@H](c2ccccc2)N1C(=O)OC
InChIInChI=1S/C21H21NO5/c1-3-27-20(24)18-16(14-10-6-4-7-11-14)19(23)17(22(18)21(25)26-2)15-12-8-5-9-13-15/h4-13,16-18H,3H2,1-2H3/t16-,17+,18+/m1/s1
InChIKeyKHZMOTGZDOPOKU-SQNIBIBYSA-N
MW367.40 g/mol
LogP3.09
Rot. Bonds4

About 2-O-ethyl 1-O-methyl (2S,3R,5S)-4-oxo-3,5-diphenylpyrrolidine-1,2-dicarboxylate

2-O-ethyl 1-O-methyl (2S,3R,5S)-4-oxo-3,5-diphenylpyrrolidine-1,2-dicarboxylate (PubChem CID 134866545) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-O-ethyl 1-O-methyl (2S,3R,5S)-4-oxo-3,5-diphenylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-methyl (2S,3R,5S)-4-oxo-3,5-diphenylpyrrolidine-1,2-dicarboxylate
PubChem CID134866545
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2-O-ethyl 1-O-methyl (2S,3R,5S)-4-oxo-3,5-diphenylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)C(=O)[C@H](c2ccccc2)N1C(=O)OC
InChIInChI=1S/C21H21NO5/c1-3-27-20(24)18-16(14-10-6-4-7-11-14)19(23)17(22(18)21(25)26-2)15-12-8-5-9-13-15/h4-13,16-18H,3H2,1-2H3/t16-,17+,18+/m1/s1
InChIKeyKHZMOTGZDOPOKU-SQNIBIBYSA-N
XLogP3.09
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-O-ethyl 1-O-methyl (2S,3R,5S)-4-oxo-3,5-diphenylpyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 21027759
methyl (3R,3aS,4S)-2-benzoyl-3-benzyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 3247143
Methyl 2-(1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 374576
Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 286120
(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid
CID 71604416
(2S,4R)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid
CID 89681480
(2S,5R)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 2755972
1-((Tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 4712505
Methyl (1S,3S,4R)-2-((1R)-1-phenylethyl)-2-azabicyclo(2.2.1)hept-5-ene-3-carboxylate
CID 11780161
(2R,5S)-1-((tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 17040153
Cyclohexylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884833
ethyl (2S,3aS,8aS)-1-benzoyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate
CID 134136278

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-methyl (2S,3R,5S)-4-oxo-3,5-diphenylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-methyl (2S,3R,5S)-4-oxo-3,5-diphenylpyrrolidine-1,2-dicarboxylate (CID 134866545) is 2-O-ethyl 1-O-methyl (2S,3R,5S)-4-oxo-3,5-diphenylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-methyl (2S,3R,5S)-4-oxo-3,5-diphenylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-methyl (2S,3R,5S)-4-oxo-3,5-diphenylpyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)C(=O)[C@H](c2ccccc2)N1C(=O)OC.
What is the InChIKey of 2-O-ethyl 1-O-methyl (2S,3R,5S)-4-oxo-3,5-diphenylpyrrolidine-1,2-dicarboxylate?
The InChIKey is KHZMOTGZDOPOKU-SQNIBIBYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-3-27-20(24)18-16(14-10-6-4-7-11-14)19(23)17(22(18)21(25)26-2)15-12-8-5-9-13-15/h4-13,16-18H,3H2,1-2H3/t16-,17+,18+/m1/s1.
What are the key properties of 2-O-ethyl 1-O-methyl (2S,3R,5S)-4-oxo-3,5-diphenylpyrrolidine-1,2-dicarboxylate?
2-O-ethyl 1-O-methyl (2S,3R,5S)-4-oxo-3,5-diphenylpyrrolidine-1,2-dicarboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-methyl (2S,3R,5S)-4-oxo-3,5-diphenylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134866545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).