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

C22H23NO5S — CID 53300465

IUPAC1-O-ethyl 3-O-methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)N1C(=O)C[C@](Sc2ccc(C)cc2)(C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C22H23NO5S/c1-4-28-21(26)23-18(24)14-22(20(25)27-3,19(23)16-8-6-5-7-9-16)29-17-12-10-15(2)11-13-17/h5-13,19H,4,14H2,1-3H3/t19-,22-/m1/s1
InChIKeyTUEQIVLVLMWNDQ-DENIHFKCSA-N
MW413.50 g/mol
LogP4.13
Rot. Bonds5

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

1-O-ethyl 3-O-methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-1,3-dicarboxylate (PubChem CID 53300465) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-1,3-dicarboxylate
PubChem CID53300465
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name1-O-ethyl 3-O-methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)N1C(=O)C[C@](Sc2ccc(C)cc2)(C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C22H23NO5S/c1-4-28-21(26)23-18(24)14-22(20(25)27-3,19(23)16-8-6-5-7-9-16)29-17-12-10-15(2)11-13-17/h5-13,19H,4,14H2,1-3H3/t19-,22-/m1/s1
InChIKeyTUEQIVLVLMWNDQ-DENIHFKCSA-N
XLogP4.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-ethyl 3-O-methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-1,3-dicarboxylate (CID 53300465) is 1-O-ethyl 3-O-methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-ethyl 3-O-methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-1,3-dicarboxylate is CCOC(=O)N1C(=O)C[C@](Sc2ccc(C)cc2)(C(=O)OC)[C@H]1c1ccccc1.
What is the InChIKey of 1-O-ethyl 3-O-methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-1,3-dicarboxylate?
The InChIKey is TUEQIVLVLMWNDQ-DENIHFKCSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-4-28-21(26)23-18(24)14-22(20(25)27-3,19(23)16-8-6-5-7-9-16)29-17-12-10-15(2)11-13-17/h5-13,19H,4,14H2,1-3H3/t19-,22-/m1/s1.
What are the key properties of 1-O-ethyl 3-O-methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-1,3-dicarboxylate?
1-O-ethyl 3-O-methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-1,3-dicarboxylate has a molecular weight of 413.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 53300465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).