dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate

C15H19NO7S — CID 21132744

IUPACdimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OC
InChIInChI=1S/C15H19NO7S/c1-10-4-6-12(7-5-10)24(19,20)23-11-8-13(14(17)21-2)16(9-11)15(18)22-3/h4-7,11,13H,8-9H2,1-3H3
InChIKeySBCLVMDNZIQURE-UHFFFAOYSA-N
MW357.38 g/mol
LogP1.08
Rot. Bonds4

About dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate

dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate (PubChem CID 21132744) has the molecular formula C15H19NO7S and a molecular weight of 357.38 g/mol. Its IUPAC name is dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
PubChem CID21132744
Molecular FormulaC15H19NO7S
Molecular Weight357.38 g/mol
Exact Mass357.09
IUPAC Namedimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OC
InChIInChI=1S/C15H19NO7S/c1-10-4-6-12(7-5-10)24(19,20)23-11-8-13(14(17)21-2)16(9-11)15(18)22-3/h4-7,11,13H,8-9H2,1-3H3
InChIKeySBCLVMDNZIQURE-UHFFFAOYSA-N
XLogP1.08
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 51.08
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

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 13425772
1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 59996114
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
methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
CID 159587212
(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid
CID 57088138
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
tert-butyl (2S,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 59898021
methyl (2S)-1-(2,4-dinitrophenyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
CID 57370322
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 20723867
tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 175981919
(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56590485

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate (CID 21132744) is dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OC.
What is the InChIKey of dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
The InChIKey is SBCLVMDNZIQURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO7S/c1-10-4-6-12(7-5-10)24(19,20)23-11-8-13(14(17)21-2)16(9-11)15(18)22-3/h4-7,11,13H,8-9H2,1-3H3.
What are the key properties of dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate?
dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate has a molecular weight of 357.38 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 21132744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).