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

C20H20N2O9S — CID 91699968

IUPAC1-O-benzyl 2-O-methyl (2S)-4-(4-nitrophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H20N2O9S/c1-29-19(23)18-11-16(12-21(18)20(24)30-13-14-5-3-2-4-6-14)31-32(27,28)17-9-7-15(8-10-17)22(25)26/h2-10,16,18H,11-13H2,1H3/t16?,18-/m0/s1
InChIKeyRXZHTFHGXFPTEG-DAFXYXGESA-N
MW464.45 g/mol
LogP2.25
Rot. Bonds7

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

1-O-benzyl 2-O-methyl (2S)-4-(4-nitrophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate (PubChem CID 91699968) has the molecular formula C20H20N2O9S and a molecular weight of 464.45 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S)-4-(4-nitrophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S)-4-(4-nitrophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
PubChem CID91699968
Molecular FormulaC20H20N2O9S
Molecular Weight464.45 g/mol
Exact Mass464.09
IUPAC Name1-O-benzyl 2-O-methyl (2S)-4-(4-nitrophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H20N2O9S/c1-29-19(23)18-11-16(12-21(18)20(24)30-13-14-5-3-2-4-6-14)31-32(27,28)17-9-7-15(8-10-17)22(25)26/h2-10,16,18H,11-13H2,1H3/t16?,18-/m0/s1
InChIKeyRXZHTFHGXFPTEG-DAFXYXGESA-N
XLogP2.25
TPSA142.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S)-4-(4-nitrophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S)-4-(4-nitrophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate (CID 91699968) is 1-O-benzyl 2-O-methyl (2S)-4-(4-nitrophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S)-4-(4-nitrophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S)-4-(4-nitrophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S)-4-(4-nitrophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
The InChIKey is RXZHTFHGXFPTEG-DAFXYXGESA-N. The full InChI is InChI=1S/C20H20N2O9S/c1-29-19(23)18-11-16(12-21(18)20(24)30-13-14-5-3-2-4-6-14)31-32(27,28)17-9-7-15(8-10-17)22(25)26/h2-10,16,18H,11-13H2,1H3/t16?,18-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S)-4-(4-nitrophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S)-4-(4-nitrophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate has a molecular weight of 464.45 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S)-4-(4-nitrophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 91699968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).