(2R,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoro-2-methylpyrrolidine

C17H26FNOS — CID 70919792

IUPAC(2R,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoro-2-methylpyrrolidine
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)N1C[C@@H](F)C[C@H]1C
InChIInChI=1S/C17H26FNOS/c1-11-7-14(17(4,5)6)8-12(2)16(11)21(20)19-10-15(18)9-13(19)3/h7-8,13,15H,9-10H2,1-6H3/t13-,15+,21?/m1/s1
InChIKeyNHWITIQWUTYRNJ-DGKHWBLGSA-N
MW311.47 g/mol
LogP4.06
Rot. Bonds2

About (2R,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoro-2-methylpyrrolidine

(2R,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoro-2-methylpyrrolidine (PubChem CID 70919792) has the molecular formula C17H26FNOS and a molecular weight of 311.47 g/mol. Its IUPAC name is (2R,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoro-2-methylpyrrolidine.

Molecular Properties

Compound Name(2R,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoro-2-methylpyrrolidine
PubChem CID70919792
Molecular FormulaC17H26FNOS
Molecular Weight311.47 g/mol
Exact Mass311.17
IUPAC Name(2R,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoro-2-methylpyrrolidine
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)N1C[C@@H](F)C[C@H]1C
InChIInChI=1S/C17H26FNOS/c1-11-7-14(17(4,5)6)8-12(2)16(11)21(20)19-10-15(18)9-13(19)3/h7-8,13,15H,9-10H2,1-6H3/t13-,15+,21?/m1/s1
InChIKeyNHWITIQWUTYRNJ-DGKHWBLGSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoro-2-methylpyrrolidine?
The IUPAC name of (2R,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoro-2-methylpyrrolidine (CID 70919792) is (2R,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoro-2-methylpyrrolidine.
What is the SMILES notation for (2R,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoro-2-methylpyrrolidine?
The canonical SMILES for (2R,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoro-2-methylpyrrolidine is Cc1cc(C(C)(C)C)cc(C)c1S(=O)N1C[C@@H](F)C[C@H]1C.
What is the InChIKey of (2R,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoro-2-methylpyrrolidine?
The InChIKey is NHWITIQWUTYRNJ-DGKHWBLGSA-N. The full InChI is InChI=1S/C17H26FNOS/c1-11-7-14(17(4,5)6)8-12(2)16(11)21(20)19-10-15(18)9-13(19)3/h7-8,13,15H,9-10H2,1-6H3/t13-,15+,21?/m1/s1.
What are the key properties of (2R,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoro-2-methylpyrrolidine?
(2R,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoro-2-methylpyrrolidine has a molecular weight of 311.47 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoro-2-methylpyrrolidine is sourced from PubChem (CID 70919792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).