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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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).