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

C15H17NO5 — CID 134866534

IUPAC2-O-ethyl 1-O-methyl (2S,5S)-4-oxo-5-phenylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)[C@H](c2ccccc2)N1C(=O)OC
InChIInChI=1S/C15H17NO5/c1-3-21-14(18)11-9-12(17)13(16(11)15(19)20-2)10-7-5-4-6-8-10/h4-8,11,13H,3,9H2,1-2H3/t11-,13-/m0/s1
InChIKeyYDRGPEULFHUJCI-AAEUAGOBSA-N
MW291.30 g/mol
LogP1.70
Rot. Bonds3

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

2-O-ethyl 1-O-methyl (2S,5S)-4-oxo-5-phenylpyrrolidine-1,2-dicarboxylate (PubChem CID 134866534) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-O-ethyl 1-O-methyl (2S,5S)-4-oxo-5-phenylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-methyl (2S,5S)-4-oxo-5-phenylpyrrolidine-1,2-dicarboxylate
PubChem CID134866534
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name2-O-ethyl 1-O-methyl (2S,5S)-4-oxo-5-phenylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)[C@H](c2ccccc2)N1C(=O)OC
InChIInChI=1S/C15H17NO5/c1-3-21-14(18)11-9-12(17)13(16(11)15(19)20-2)10-7-5-4-6-8-10/h4-8,11,13H,3,9H2,1-2H3/t11-,13-/m0/s1
InChIKeyYDRGPEULFHUJCI-AAEUAGOBSA-N
XLogP1.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.70
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
1-(3,3-Dimethyl-2-oxo-butyryl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 44365151
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 9906857
1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 23555949
N-Benzyl-L-proline ethyl ester
CID 688177
Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 286120
N-Benzyl-D-proline ethyl ester
CID 688176
(2S,5R)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 2755972
1-((Tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 4712505
2,5-Dimethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 13814299
(2R,5S)-1-((tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 17040153
Ethyl 1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 279099

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-methyl (2S,5S)-4-oxo-5-phenylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-methyl (2S,5S)-4-oxo-5-phenylpyrrolidine-1,2-dicarboxylate (CID 134866534) is 2-O-ethyl 1-O-methyl (2S,5S)-4-oxo-5-phenylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-methyl (2S,5S)-4-oxo-5-phenylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-methyl (2S,5S)-4-oxo-5-phenylpyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1CC(=O)[C@H](c2ccccc2)N1C(=O)OC.
What is the InChIKey of 2-O-ethyl 1-O-methyl (2S,5S)-4-oxo-5-phenylpyrrolidine-1,2-dicarboxylate?
The InChIKey is YDRGPEULFHUJCI-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H17NO5/c1-3-21-14(18)11-9-12(17)13(16(11)15(19)20-2)10-7-5-4-6-8-10/h4-8,11,13H,3,9H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of 2-O-ethyl 1-O-methyl (2S,5S)-4-oxo-5-phenylpyrrolidine-1,2-dicarboxylate?
2-O-ethyl 1-O-methyl (2S,5S)-4-oxo-5-phenylpyrrolidine-1,2-dicarboxylate has a molecular weight of 291.30 g/mol, XLogP of 1.70, 3 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,5S)-4-oxo-5-phenylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134866534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).