methyl (2R,3R)-1-benzyl-2-cyclopropyl-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate

C23H25NO3S — CID 101433442

IUPACmethyl (2R,3R)-1-benzyl-2-cyclopropyl-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N(Cc2ccccc2)[C@@H]1C1CC1
InChIInChI=1S/C23H25NO3S/c1-16-8-12-19(13-9-16)28-23(22(26)27-2)14-20(25)24(21(23)18-10-11-18)15-17-6-4-3-5-7-17/h3-9,12-13,18,21H,10-11,14-15H2,1-2H3/t21-,23-/m1/s1
InChIKeyRCEIUVXFXYUHDS-FYYLOGMGSA-N
MW395.52 g/mol
LogP4.21
Rot. Bonds6

About methyl (2R,3R)-1-benzyl-2-cyclopropyl-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate

methyl (2R,3R)-1-benzyl-2-cyclopropyl-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 101433442) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is methyl (2R,3R)-1-benzyl-2-cyclopropyl-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-1-benzyl-2-cyclopropyl-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
PubChem CID101433442
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Namemethyl (2R,3R)-1-benzyl-2-cyclopropyl-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N(Cc2ccccc2)[C@@H]1C1CC1
InChIInChI=1S/C23H25NO3S/c1-16-8-12-19(13-9-16)28-23(22(26)27-2)14-20(25)24(21(23)18-10-11-18)15-17-6-4-3-5-7-17/h3-9,12-13,18,21H,10-11,14-15H2,1-2H3/t21-,23-/m1/s1
InChIKeyRCEIUVXFXYUHDS-FYYLOGMGSA-N
XLogP4.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-1-benzyl-2-cyclopropyl-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (2R,3R)-1-benzyl-2-cyclopropyl-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate (CID 101433442) is methyl (2R,3R)-1-benzyl-2-cyclopropyl-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-1-benzyl-2-cyclopropyl-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-1-benzyl-2-cyclopropyl-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate is COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N(Cc2ccccc2)[C@@H]1C1CC1.
What is the InChIKey of methyl (2R,3R)-1-benzyl-2-cyclopropyl-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is RCEIUVXFXYUHDS-FYYLOGMGSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-16-8-12-19(13-9-16)28-23(22(26)27-2)14-20(25)24(21(23)18-10-11-18)15-17-6-4-3-5-7-17/h3-9,12-13,18,21H,10-11,14-15H2,1-2H3/t21-,23-/m1/s1.
What are the key properties of methyl (2R,3R)-1-benzyl-2-cyclopropyl-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate?
methyl (2R,3R)-1-benzyl-2-cyclopropyl-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 395.52 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-1-benzyl-2-cyclopropyl-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 101433442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).