1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate

C21H23NO7S — CID 59996114

IUPAC1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO7S/c1-15-8-10-18(11-9-15)30(25,26)29-17-12-19(20(23)27-2)22(13-17)21(24)28-14-16-6-4-3-5-7-16/h3-11,17,19H,12-14H2,1-2H3/t17?,19-/m0/s1
InChIKeyCRGZVZQOSILHGM-NNBQYGFHSA-N
MW433.48 g/mol
LogP2.65
Rot. Bonds6

About 1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate (PubChem CID 59996114) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
PubChem CID59996114
Molecular FormulaC21H23NO7S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC Name1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO7S/c1-15-8-10-18(11-9-15)30(25,26)29-17-12-19(20(23)27-2)22(13-17)21(24)28-14-16-6-4-3-5-7-16/h3-11,17,19H,12-14H2,1-2H3/t17?,19-/m0/s1
InChIKeyCRGZVZQOSILHGM-NNBQYGFHSA-N
XLogP2.65
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 21132744
benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 20723867
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 13425772
methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
CID 159587212
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 162252898
1-O-[(4-methoxyphenyl)methyl] 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 10572279
1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380
1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
CID 123446649
1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
CID 11749045
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
1-O-benzyl 2-O-tert-butyl (2R,4S)-4-(trifluoromethylsulfonyloxy)pyrrolidine-1,2-dicarboxylate
CID 10456570
1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 18654598

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate (CID 59996114) is 1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC(OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
The InChIKey is CRGZVZQOSILHGM-NNBQYGFHSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-15-8-10-18(11-9-15)30(25,26)29-17-12-19(20(23)27-2)22(13-17)21(24)28-14-16-6-4-3-5-7-16/h3-11,17,19H,12-14H2,1-2H3/t17?,19-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate has a molecular weight of 433.48 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59996114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).