methyl (2S,4R)-4-benzoyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C20H21NO6S — CID 44569010

IUPACmethyl (2S,4R)-4-benzoyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO6S/c1-14-8-10-17(11-9-14)28(24,25)21-13-16(12-18(21)20(23)26-2)27-19(22)15-6-4-3-5-7-15/h3-11,16,18H,12-13H2,1-2H3/t16-,18+/m1/s1
InChIKeyOGHSZTARJCMZOC-AEFFLSMTSA-N
MW403.46 g/mol
LogP2.16
Rot. Bonds5

About methyl (2S,4R)-4-benzoyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-benzoyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 44569010) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is methyl (2S,4R)-4-benzoyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-benzoyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID44569010
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Namemethyl (2S,4R)-4-benzoyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO6S/c1-14-8-10-17(11-9-14)28(24,25)21-13-16(12-18(21)20(23)26-2)27-19(22)15-6-4-3-5-7-15/h3-11,16,18H,12-13H2,1-2H3/t16-,18+/m1/s1
InChIKeyOGHSZTARJCMZOC-AEFFLSMTSA-N
XLogP2.16
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-benzoyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-benzoyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 44569010) is methyl (2S,4R)-4-benzoyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-benzoyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-benzoyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,4R)-4-benzoyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is OGHSZTARJCMZOC-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-14-8-10-17(11-9-14)28(24,25)21-13-16(12-18(21)20(23)26-2)27-19(22)15-6-4-3-5-7-15/h3-11,16,18H,12-13H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of methyl (2S,4R)-4-benzoyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-benzoyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-benzoyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 44569010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).