[3-benzyl-3-(difluoromethyl)-2-oxopyrrolidin-1-yl] 4-methylbenzenesulfonate

C19H19F2NO4S — CID 56942330

IUPAC[3-benzyl-3-(difluoromethyl)-2-oxopyrrolidin-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2CCC(Cc3ccccc3)(C(F)F)C2=O)cc1
InChIInChI=1S/C19H19F2NO4S/c1-14-7-9-16(10-8-14)27(24,25)26-22-12-11-19(17(20)21,18(22)23)13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3
InChIKeyWVBDSAVKZHYNGV-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.34
Rot. Bonds6

About [3-benzyl-3-(difluoromethyl)-2-oxopyrrolidin-1-yl] 4-methylbenzenesulfonate

[3-benzyl-3-(difluoromethyl)-2-oxopyrrolidin-1-yl] 4-methylbenzenesulfonate (PubChem CID 56942330) has the molecular formula C19H19F2NO4S and a molecular weight of 395.43 g/mol. Its IUPAC name is [3-benzyl-3-(difluoromethyl)-2-oxopyrrolidin-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-benzyl-3-(difluoromethyl)-2-oxopyrrolidin-1-yl] 4-methylbenzenesulfonate
PubChem CID56942330
Molecular FormulaC19H19F2NO4S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Name[3-benzyl-3-(difluoromethyl)-2-oxopyrrolidin-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2CCC(Cc3ccccc3)(C(F)F)C2=O)cc1
InChIInChI=1S/C19H19F2NO4S/c1-14-7-9-16(10-8-14)27(24,25)26-22-12-11-19(17(20)21,18(22)23)13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3
InChIKeyWVBDSAVKZHYNGV-UHFFFAOYSA-N
XLogP3.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-benzyl-3-(difluoromethyl)-2-oxopyrrolidin-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [3-benzyl-3-(difluoromethyl)-2-oxopyrrolidin-1-yl] 4-methylbenzenesulfonate (CID 56942330) is [3-benzyl-3-(difluoromethyl)-2-oxopyrrolidin-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-benzyl-3-(difluoromethyl)-2-oxopyrrolidin-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-benzyl-3-(difluoromethyl)-2-oxopyrrolidin-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON2CCC(Cc3ccccc3)(C(F)F)C2=O)cc1.
What is the InChIKey of [3-benzyl-3-(difluoromethyl)-2-oxopyrrolidin-1-yl] 4-methylbenzenesulfonate?
The InChIKey is WVBDSAVKZHYNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO4S/c1-14-7-9-16(10-8-14)27(24,25)26-22-12-11-19(17(20)21,18(22)23)13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3.
What are the key properties of [3-benzyl-3-(difluoromethyl)-2-oxopyrrolidin-1-yl] 4-methylbenzenesulfonate?
[3-benzyl-3-(difluoromethyl)-2-oxopyrrolidin-1-yl] 4-methylbenzenesulfonate has a molecular weight of 395.43 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-3-(difluoromethyl)-2-oxopyrrolidin-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 56942330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).