1-O'-tert-butyl 1-O-methyl (1S,2R,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate

C19H28NO7S+ — CID 57252749

IUPAC1-O'-tert-butyl 1-O-methyl (1S,2R,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate
SMILESCOC(=O)[N@+]1(C(=O)OC(C)(C)C)C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@H]1C
InChIInChI=1S/C19H28NO7S/c1-13-7-9-16(10-8-13)28(23,24)27-15-11-14(2)20(12-15,17(21)25-6)18(22)26-19(3,4)5/h7-10,14-15H,11-12H2,1-6H3/q+1/t14-,15+,20+/m1/s1
InChIKeyCXTJHVSPRVMGJQ-SIFCLUCFSA-N
MW414.50 g/mol
LogP3.38
Rot. Bonds3

About 1-O'-tert-butyl 1-O-methyl (1S,2R,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate

1-O'-tert-butyl 1-O-methyl (1S,2R,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate (PubChem CID 57252749) has the molecular formula C19H28NO7S+ and a molecular weight of 414.50 g/mol. Its IUPAC name is 1-O'-tert-butyl 1-O-methyl (1S,2R,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 1-O-methyl (1S,2R,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate
PubChem CID57252749
Molecular FormulaC19H28NO7S+
Molecular Weight414.50 g/mol
Exact Mass414.16
IUPAC Name1-O'-tert-butyl 1-O-methyl (1S,2R,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate
SMILESCOC(=O)[N@+]1(C(=O)OC(C)(C)C)C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@H]1C
InChIInChI=1S/C19H28NO7S/c1-13-7-9-16(10-8-13)28(23,24)27-15-11-14(2)20(12-15,17(21)25-6)18(22)26-19(3,4)5/h7-10,14-15H,11-12H2,1-6H3/q+1/t14-,15+,20+/m1/s1
InChIKeyCXTJHVSPRVMGJQ-SIFCLUCFSA-N
XLogP3.38
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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'-tert-butyl 1-O-methyl (1S,2R,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 1-O-methyl (1S,2R,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate (CID 57252749) is 1-O'-tert-butyl 1-O-methyl (1S,2R,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 1-O-methyl (1S,2R,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 1-O-methyl (1S,2R,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate is COC(=O)[N@+]1(C(=O)OC(C)(C)C)C[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@H]1C.
What is the InChIKey of 1-O'-tert-butyl 1-O-methyl (1S,2R,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate?
The InChIKey is CXTJHVSPRVMGJQ-SIFCLUCFSA-N. The full InChI is InChI=1S/C19H28NO7S/c1-13-7-9-16(10-8-13)28(23,24)27-15-11-14(2)20(12-15,17(21)25-6)18(22)26-19(3,4)5/h7-10,14-15H,11-12H2,1-6H3/q+1/t14-,15+,20+/m1/s1.
What are the key properties of 1-O'-tert-butyl 1-O-methyl (1S,2R,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate?
1-O'-tert-butyl 1-O-methyl (1S,2R,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate has a molecular weight of 414.50 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 1-O-methyl (1S,2R,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate is sourced from PubChem (CID 57252749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).