(3S,4R)-1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-4-methylpiperidin-3-ol;2,2,2-trifluoroacetic acid

C23H33F3N2O6S — CID 155867071

About (3S,4R)-1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-4-methylpiperidin-3-ol;2,2,2-trifluoroacetic acid

(3S,4R)-1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-4-methylpiperidin-3-ol;2,2,2-trifluoroacetic acid (PubChem CID 155867071) has the molecular formula C23H33F3N2O6S and a molecular weight of 522.59 g/mol. Its IUPAC name is (3S,4R)-1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-4-methylpiperidin-3-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3S,4R)-1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-4-methylpiperidin-3-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 155867071
• Molecular Formula: C23H33F3N2O6S
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.20
• IUPAC Name: (3S,4R)-1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-4-methylpiperidin-3-ol;2,2,2-trifluoroacetic acid
• SMILES: C[C@@H]1CCN(CC2CC3(CCN(S(=O)(=O)c4ccccc4)CC3)CO2)C[C@H]1O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H32N2O4S.C2HF3O2/c1-17-7-10-22(15-20(17)24)14-18-13-21(16-27-18)8-11-23(12-9-21)28(25,26)19-5-3-2-4-6-19;3-2(4,5)1(6)7/h2-6,17-18,20,24H,7-16H2,1H3;(H,6,7)/t17-,18?,20-;/m1./s1
• InChIKey: VWTWRMMOWDSKJO-DQTPVVHMSA-N
• XLogP: 2.58
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-4-methylpiperidin-3-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of (3S,4R)-1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-4-methylpiperidin-3-ol;2,2,2-trifluoroacetic acid (CID 155867071) is (3S,4R)-1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-4-methylpiperidin-3-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3S,4R)-1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-4-methylpiperidin-3-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3S,4R)-1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-4-methylpiperidin-3-ol;2,2,2-trifluoroacetic acid is C[C@@H]1CCN(CC2CC3(CCN(S(=O)(=O)c4ccccc4)CC3)CO2)C[C@H]1O.O=C(O)C(F)(F)F.

What is the InChIKey of (3S,4R)-1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-4-methylpiperidin-3-ol;2,2,2-trifluoroacetic acid?

The InChIKey is VWTWRMMOWDSKJO-DQTPVVHMSA-N. The full InChI is InChI=1S/C21H32N2O4S.C2HF3O2/c1-17-7-10-22(15-20(17)24)14-18-13-21(16-27-18)8-11-23(12-9-21)28(25,26)19-5-3-2-4-6-19;3-2(4,5)1(6)7/h2-6,17-18,20,24H,7-16H2,1H3;(H,6,7)/t17-,18?,20-;/m1./s1.

What are the key properties of (3S,4R)-1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-4-methylpiperidin-3-ol;2,2,2-trifluoroacetic acid?

(3S,4R)-1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-4-methylpiperidin-3-ol;2,2,2-trifluoroacetic acid has a molecular weight of 522.59 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-4-methylpiperidin-3-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).