methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1,2-diphenylpyrrolidine-3-carboxylate

C25H23NO3S — CID 53300447

IUPACmethyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1,2-diphenylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H23NO3S/c1-18-13-15-21(16-14-18)30-25(24(28)29-2)17-22(27)26(20-11-7-4-8-12-20)23(25)19-9-5-3-6-10-19/h3-16,23H,17H2,1-2H3/t23-,25-/m1/s1
InChIKeyQPERIOLCGITHJA-ILBGXUMGSA-N
MW417.53 g/mol
LogP5.18
Rot. Bonds5

About methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1,2-diphenylpyrrolidine-3-carboxylate

methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1,2-diphenylpyrrolidine-3-carboxylate (PubChem CID 53300447) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1,2-diphenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1,2-diphenylpyrrolidine-3-carboxylate
PubChem CID53300447
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Namemethyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1,2-diphenylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H23NO3S/c1-18-13-15-21(16-14-18)30-25(24(28)29-2)17-22(27)26(20-11-7-4-8-12-20)23(25)19-9-5-3-6-10-19/h3-16,23H,17H2,1-2H3/t23-,25-/m1/s1
InChIKeyQPERIOLCGITHJA-ILBGXUMGSA-N
XLogP5.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1,2-diphenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1,2-diphenylpyrrolidine-3-carboxylate (CID 53300447) is methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1,2-diphenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1,2-diphenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1,2-diphenylpyrrolidine-3-carboxylate is COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N(c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1,2-diphenylpyrrolidine-3-carboxylate?
The InChIKey is QPERIOLCGITHJA-ILBGXUMGSA-N. The full InChI is InChI=1S/C25H23NO3S/c1-18-13-15-21(16-14-18)30-25(24(28)29-2)17-22(27)26(20-11-7-4-8-12-20)23(25)19-9-5-3-6-10-19/h3-16,23H,17H2,1-2H3/t23-,25-/m1/s1.
What are the key properties of methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1,2-diphenylpyrrolidine-3-carboxylate?
methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1,2-diphenylpyrrolidine-3-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1,2-diphenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 53300447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).