1-tert-butylsulfonyl-2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidine

C17H23F2NO2S — CID 155600929

IUPAC1-tert-butylsulfonyl-2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidine
SMILESCC(C)(C)S(=O)(=O)N1CC(F)(F)CC1c1ccccc1C1CC1
InChIInChI=1S/C17H23F2NO2S/c1-16(2,3)23(21,22)20-11-17(18,19)10-15(20)14-7-5-4-6-13(14)12-8-9-12/h4-7,12,15H,8-11H2,1-3H3
InChIKeyOCDYXUWMOASTAO-UHFFFAOYSA-N
MW343.44 g/mol
LogP4.07
Rot. Bonds3

About 1-tert-butylsulfonyl-2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidine

1-tert-butylsulfonyl-2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidine (PubChem CID 155600929) has the molecular formula C17H23F2NO2S and a molecular weight of 343.44 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidine.

Molecular Properties

Compound Name1-tert-butylsulfonyl-2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidine
PubChem CID155600929
Molecular FormulaC17H23F2NO2S
Molecular Weight343.44 g/mol
Exact Mass343.14
IUPAC Name1-tert-butylsulfonyl-2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidine
SMILESCC(C)(C)S(=O)(=O)N1CC(F)(F)CC1c1ccccc1C1CC1
InChIInChI=1S/C17H23F2NO2S/c1-16(2,3)23(21,22)20-11-17(18,19)10-15(20)14-7-5-4-6-13(14)12-8-9-12/h4-7,12,15H,8-11H2,1-3H3
InChIKeyOCDYXUWMOASTAO-UHFFFAOYSA-N
XLogP4.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidine?
The IUPAC name of 1-tert-butylsulfonyl-2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidine (CID 155600929) is 1-tert-butylsulfonyl-2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidine.
What is the SMILES notation for 1-tert-butylsulfonyl-2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidine?
The canonical SMILES for 1-tert-butylsulfonyl-2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidine is CC(C)(C)S(=O)(=O)N1CC(F)(F)CC1c1ccccc1C1CC1.
What is the InChIKey of 1-tert-butylsulfonyl-2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidine?
The InChIKey is OCDYXUWMOASTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO2S/c1-16(2,3)23(21,22)20-11-17(18,19)10-15(20)14-7-5-4-6-13(14)12-8-9-12/h4-7,12,15H,8-11H2,1-3H3.
What are the key properties of 1-tert-butylsulfonyl-2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidine?
1-tert-butylsulfonyl-2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidine has a molecular weight of 343.44 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidine is sourced from PubChem (CID 155600929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).