methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate

C14H19NO5S — CID 159587212

IUPACmethyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)CN1C
InChIInChI=1S/C14H19NO5S/c1-10-4-6-12(7-5-10)21(17,18)20-11-8-13(14(16)19-3)15(2)9-11/h4-7,11,13H,8-9H2,1-3H3/t11-,13-/m0/s1
InChIKeyITGZZGFZBCFGFV-AAEUAGOBSA-N
MW313.38 g/mol
LogP0.95
Rot. Bonds4

About methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate

methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate (PubChem CID 159587212) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
PubChem CID159587212
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)CN1C
InChIInChI=1S/C14H19NO5S/c1-10-4-6-12(7-5-10)21(17,18)20-11-8-13(14(16)19-3)15(2)9-11/h4-7,11,13H,8-9H2,1-3H3/t11-,13-/m0/s1
InChIKeyITGZZGFZBCFGFV-AAEUAGOBSA-N
XLogP0.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
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
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
(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid
CID 57088138
methyl (2S)-1-(2,4-dinitrophenyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
CID 57370322
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
methyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate
CID 20505545
methyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate
CID 11889227
tert-butyl (2S,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 59898021

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate (CID 159587212) is methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)CN1C.
What is the InChIKey of methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate?
The InChIKey is ITGZZGFZBCFGFV-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10-4-6-12(7-5-10)21(17,18)20-11-8-13(14(16)19-3)15(2)9-11/h4-7,11,13H,8-9H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate?
methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate is sourced from PubChem (CID 159587212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).