3-(4-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;3-(4-tert-butylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine;4-tert-butyl-2-(piperidin-4-ylmethyl)pyridine;4-tert-butyl-2-(pyrrolidin-3-ylmethyl)pyridine

C60H91F3N6O4S — CID 159171472

About 3-(4-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;3-(4-tert-butylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine;4-tert-butyl-2-(piperidin-4-ylmethyl)pyridine;4-tert-butyl-2-(pyrrolidin-3-ylmethyl)pyridine

3-(4-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;3-(4-tert-butylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine;4-tert-butyl-2-(piperidin-4-ylmethyl)pyridine;4-tert-butyl-2-(pyrrolidin-3-ylmethyl)pyridine (PubChem CID 159171472) has the molecular formula C60H91F3N6O4S and a molecular weight of 1049.49 g/mol. Its IUPAC name is 3-(4-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;3-(4-tert-butylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine;4-tert-butyl-2-(piperidin-4-ylmethyl)pyridine;4-tert-butyl-2-(pyrrolidin-3-ylmethyl)pyridine.

Molecular Properties

• Compound Name: 3-(4-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;3-(4-tert-butylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine;4-tert-butyl-2-(piperidin-4-ylmethyl)pyridine;4-tert-butyl-2-(pyrrolidin-3-ylmethyl)pyridine
• PubChem CID: 159171472
• Molecular Formula: C60H91F3N6O4S
• Molecular Weight: 1049.49 g/mol
• Exact Mass: 1048.68
• IUPAC Name: 3-(4-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;3-(4-tert-butylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine;4-tert-butyl-2-(piperidin-4-ylmethyl)pyridine;4-tert-butyl-2-(pyrrolidin-3-ylmethyl)pyridine
• SMILES: CC(C)(C)c1ccc(OC2CCN(CC(F)(F)F)C2)cc1.CC(C)(C)c1ccc(OC2CCN(S(C)(=O)=O)C2)cc1.CC(C)(C)c1ccnc(CC2CCNC2)c1.CC(C)(C)c1ccnc(CC2CCNCC2)c1
• InChI: InChI=1S/C16H22F3NO.C15H24N2.C15H23NO3S.C14H22N2/c1-15(2,3)12-4-6-13(7-5-12)21-14-8-9-20(10-14)11-16(17,18)19;1-15(2,3)13-6-9-17-14(11-13)10-12-4-7-16-8-5-12;1-15(2,3)12-5-7-13(8-6-12)19-14-9-10-16(11-14)20(4,17)18;1-14(2,3)12-5-7-16-13(9-12)8-11-4-6-15-10-11/h4-7,14H,8-11H2,1-3H3;6,9,11-12,16H,4-5,7-8,10H2,1-3H3;5-8,14H,9-11H2,1-4H3;5,7,9,11,15H,4,6,8,10H2,1-3H3
• InChIKey: KLSWTYUBOUPPFR-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.49
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;3-(4-tert-butylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine;4-tert-butyl-2-(piperidin-4-ylmethyl)pyridine;4-tert-butyl-2-(pyrrolidin-3-ylmethyl)pyridine?

The IUPAC name of 3-(4-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;3-(4-tert-butylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine;4-tert-butyl-2-(piperidin-4-ylmethyl)pyridine;4-tert-butyl-2-(pyrrolidin-3-ylmethyl)pyridine (CID 159171472) is 3-(4-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;3-(4-tert-butylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine;4-tert-butyl-2-(piperidin-4-ylmethyl)pyridine;4-tert-butyl-2-(pyrrolidin-3-ylmethyl)pyridine.

What is the SMILES notation for 3-(4-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;3-(4-tert-butylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine;4-tert-butyl-2-(piperidin-4-ylmethyl)pyridine;4-tert-butyl-2-(pyrrolidin-3-ylmethyl)pyridine?

The canonical SMILES for 3-(4-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;3-(4-tert-butylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine;4-tert-butyl-2-(piperidin-4-ylmethyl)pyridine;4-tert-butyl-2-(pyrrolidin-3-ylmethyl)pyridine is CC(C)(C)c1ccc(OC2CCN(CC(F)(F)F)C2)cc1.CC(C)(C)c1ccc(OC2CCN(S(C)(=O)=O)C2)cc1.CC(C)(C)c1ccnc(CC2CCNC2)c1.CC(C)(C)c1ccnc(CC2CCNCC2)c1.

What is the InChIKey of 3-(4-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;3-(4-tert-butylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine;4-tert-butyl-2-(piperidin-4-ylmethyl)pyridine;4-tert-butyl-2-(pyrrolidin-3-ylmethyl)pyridine?

The InChIKey is KLSWTYUBOUPPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO.C15H24N2.C15H23NO3S.C14H22N2/c1-15(2,3)12-4-6-13(7-5-12)21-14-8-9-20(10-14)11-16(17,18)19;1-15(2,3)13-6-9-17-14(11-13)10-12-4-7-16-8-5-12;1-15(2,3)12-5-7-13(8-6-12)19-14-9-10-16(11-14)20(4,17)18;1-14(2,3)12-5-7-16-13(9-12)8-11-4-6-15-10-11/h4-7,14H,8-11H2,1-3H3;6,9,11-12,16H,4-5,7-8,10H2,1-3H3;5-8,14H,9-11H2,1-4H3;5,7,9,11,15H,4,6,8,10H2,1-3H3.

What are the key properties of 3-(4-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;3-(4-tert-butylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine;4-tert-butyl-2-(piperidin-4-ylmethyl)pyridine;4-tert-butyl-2-(pyrrolidin-3-ylmethyl)pyridine?

3-(4-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;3-(4-tert-butylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine;4-tert-butyl-2-(piperidin-4-ylmethyl)pyridine;4-tert-butyl-2-(pyrrolidin-3-ylmethyl)pyridine has a molecular weight of 1049.49 g/mol, XLogP of 11.85, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;3-(4-tert-butylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine;4-tert-butyl-2-(piperidin-4-ylmethyl)pyridine;4-tert-butyl-2-(pyrrolidin-3-ylmethyl)pyridine is sourced from PubChem (CID 159171472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).