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

C22H23NO5 — CID 134866584

IUPAC2-O-ethyl 1-O-methyl (2S,3R,5S)-5-(4-methylphenyl)-4-oxo-3-phenylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)C(=O)[C@H](c2ccc(C)cc2)N1C(=O)OC
InChIInChI=1S/C22H23NO5/c1-4-28-21(25)19-17(15-8-6-5-7-9-15)20(24)18(23(19)22(26)27-3)16-12-10-14(2)11-13-16/h5-13,17-19H,4H2,1-3H3/t17-,18+,19+/m1/s1
InChIKeyNSTJASKBWCIAKR-QYZOEREBSA-N
MW381.43 g/mol
LogP3.40
Rot. Bonds4

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

2-O-ethyl 1-O-methyl (2S,3R,5S)-5-(4-methylphenyl)-4-oxo-3-phenylpyrrolidine-1,2-dicarboxylate (PubChem CID 134866584) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-O-ethyl 1-O-methyl (2S,3R,5S)-5-(4-methylphenyl)-4-oxo-3-phenylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-methyl (2S,3R,5S)-5-(4-methylphenyl)-4-oxo-3-phenylpyrrolidine-1,2-dicarboxylate
PubChem CID134866584
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name2-O-ethyl 1-O-methyl (2S,3R,5S)-5-(4-methylphenyl)-4-oxo-3-phenylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)C(=O)[C@H](c2ccc(C)cc2)N1C(=O)OC
InChIInChI=1S/C22H23NO5/c1-4-28-21(25)19-17(15-8-6-5-7-9-15)20(24)18(23(19)22(26)27-3)16-12-10-14(2)11-13-16/h5-13,17-19H,4H2,1-3H3/t17-,18+,19+/m1/s1
InChIKeyNSTJASKBWCIAKR-QYZOEREBSA-N
XLogP3.40
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 21027759
rel-1-(tert-Butyl) 2-methyl (2S,5S)-5-(4-(trifluoromethyl)phenyl)pyrrolidine-1,2-dicarboxylate
CID 164666572
ethyl (1R,3R,4S)-2-[(S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 10730826
ethyl (2R,3S)-3-benzyl-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 11439134
ethyl 2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 90225631
methyl (2S,5S)-1-benzoyl-5-(2,4,6-trimethylphenyl)pyrrolidine-2-carboxylate
CID 140224647
methyl (2S,3R,4R)-4-acetyl-1-benzhydryl-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 140462435
methyl (2S)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate
CID 32238968
3-Phenylpropyl 1-[2-[4-(2-methylpropyl)phenyl]propanoyl]pyrrolidine-2-carboxylate
CID 76326612
(2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylic acid 1-t-butyl ester 2-ethyl ester
CID 67372399
(2R,5S)-5-(3,4,5-trifluorophenyl)-pyrrolidine-1,2-dicarboxylic acid 1-t-butyl ester 2-ethyl ester
CID 67374560
(2R,5S)-5-(4-fluorophenyl)pyrrolidine-1,2-dicarboxylic acid 1-t-butyl ester 2-ethyl ester
CID 67374625

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-methyl (2S,3R,5S)-5-(4-methylphenyl)-4-oxo-3-phenylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-methyl (2S,3R,5S)-5-(4-methylphenyl)-4-oxo-3-phenylpyrrolidine-1,2-dicarboxylate (CID 134866584) is 2-O-ethyl 1-O-methyl (2S,3R,5S)-5-(4-methylphenyl)-4-oxo-3-phenylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-methyl (2S,3R,5S)-5-(4-methylphenyl)-4-oxo-3-phenylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-methyl (2S,3R,5S)-5-(4-methylphenyl)-4-oxo-3-phenylpyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)C(=O)[C@H](c2ccc(C)cc2)N1C(=O)OC.
What is the InChIKey of 2-O-ethyl 1-O-methyl (2S,3R,5S)-5-(4-methylphenyl)-4-oxo-3-phenylpyrrolidine-1,2-dicarboxylate?
The InChIKey is NSTJASKBWCIAKR-QYZOEREBSA-N. The full InChI is InChI=1S/C22H23NO5/c1-4-28-21(25)19-17(15-8-6-5-7-9-15)20(24)18(23(19)22(26)27-3)16-12-10-14(2)11-13-16/h5-13,17-19H,4H2,1-3H3/t17-,18+,19+/m1/s1.
What are the key properties of 2-O-ethyl 1-O-methyl (2S,3R,5S)-5-(4-methylphenyl)-4-oxo-3-phenylpyrrolidine-1,2-dicarboxylate?
2-O-ethyl 1-O-methyl (2S,3R,5S)-5-(4-methylphenyl)-4-oxo-3-phenylpyrrolidine-1,2-dicarboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.40, 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)-5-(4-methylphenyl)-4-oxo-3-phenylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134866584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).