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

C19H28NO7S+ — CID 57065473

IUPAC1-O'-tert-butyl 1-O-methyl (1S,2R,4R)-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-SXGZJXTBSA-N
MW414.50 g/mol
LogP3.38
Rot. Bonds3

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

1-O'-tert-butyl 1-O-methyl (1S,2R,4R)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate (PubChem CID 57065473) 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,4R)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 1-O-methyl (1S,2R,4R)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate
PubChem CID57065473
Molecular FormulaC19H28NO7S+
Molecular Weight414.50 g/mol
Exact Mass414.16
IUPAC Name1-O'-tert-butyl 1-O-methyl (1S,2R,4R)-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-SXGZJXTBSA-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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Related Compounds

1-O'-tert-butyl 1-O-methyl (1S,2R,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate
CID 57252749
tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate
CID 57478434
tert-butyl (2S,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 59898021
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 13425772
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
tert-butyl (2R)-2-methyl-1-[(2R)-2-(4-methylphenyl)sulfonyloxypropanoyl]pyrrolidin-1-ium-1-carboxylate
CID 91455300
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
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 175981919
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate
CID 129258854
methyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate
CID 20505545

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 1-O-methyl (1S,2R,4R)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 1-O-methyl (1S,2R,4R)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate (CID 57065473) is 1-O'-tert-butyl 1-O-methyl (1S,2R,4R)-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,4R)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 1-O-methyl (1S,2R,4R)-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,4R)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate?
The InChIKey is CXTJHVSPRVMGJQ-SXGZJXTBSA-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,4R)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate?
1-O'-tert-butyl 1-O-methyl (1S,2R,4R)-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,4R)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-1-ium-1,1-dicarboxylate is sourced from PubChem (CID 57065473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).