methyl (2S,4R)-1-(benzenesulfonyl)-4-benzoyloxypyrrolidine-2-carboxylate

C19H19NO6S — CID 44569036

IUPACmethyl (2S,4R)-1-(benzenesulfonyl)-4-benzoyloxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H19NO6S/c1-25-19(22)17-12-15(26-18(21)14-8-4-2-5-9-14)13-20(17)27(23,24)16-10-6-3-7-11-16/h2-11,15,17H,12-13H2,1H3/t15-,17+/m1/s1
InChIKeySJCLHSFAQZIWIL-WBVHZDCISA-N
MW389.43 g/mol
LogP1.85
Rot. Bonds5

About methyl (2S,4R)-1-(benzenesulfonyl)-4-benzoyloxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-(benzenesulfonyl)-4-benzoyloxypyrrolidine-2-carboxylate (PubChem CID 44569036) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is methyl (2S,4R)-1-(benzenesulfonyl)-4-benzoyloxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-(benzenesulfonyl)-4-benzoyloxypyrrolidine-2-carboxylate
PubChem CID44569036
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Namemethyl (2S,4R)-1-(benzenesulfonyl)-4-benzoyloxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H19NO6S/c1-25-19(22)17-12-15(26-18(21)14-8-4-2-5-9-14)13-20(17)27(23,24)16-10-6-3-7-11-16/h2-11,15,17H,12-13H2,1H3/t15-,17+/m1/s1
InChIKeySJCLHSFAQZIWIL-WBVHZDCISA-N
XLogP1.85
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-(benzenesulfonyl)-4-benzoyloxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-(benzenesulfonyl)-4-benzoyloxypyrrolidine-2-carboxylate (CID 44569036) is methyl (2S,4R)-1-(benzenesulfonyl)-4-benzoyloxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-(benzenesulfonyl)-4-benzoyloxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-(benzenesulfonyl)-4-benzoyloxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2S,4R)-1-(benzenesulfonyl)-4-benzoyloxypyrrolidine-2-carboxylate?
The InChIKey is SJCLHSFAQZIWIL-WBVHZDCISA-N. The full InChI is InChI=1S/C19H19NO6S/c1-25-19(22)17-12-15(26-18(21)14-8-4-2-5-9-14)13-20(17)27(23,24)16-10-6-3-7-11-16/h2-11,15,17H,12-13H2,1H3/t15-,17+/m1/s1.
What are the key properties of methyl (2S,4R)-1-(benzenesulfonyl)-4-benzoyloxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-(benzenesulfonyl)-4-benzoyloxypyrrolidine-2-carboxylate has a molecular weight of 389.43 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-(benzenesulfonyl)-4-benzoyloxypyrrolidine-2-carboxylate is sourced from PubChem (CID 44569036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).