1,1,3,3,3-pentafluoro-2-[2-methyl-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid

C25H36F5NO10S — CID 170444347

About 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[2-methyl-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 170444347) has the molecular formula C25H36F5NO10S and a molecular weight of 637.62 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid
• PubChem CID: 170444347
• Molecular Formula: C25H36F5NO10S
• Molecular Weight: 637.62 g/mol
• Exact Mass: 637.20
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid
• SMILES: CC(C)(C)OC(=O)C1CCCCN1C(=O)CCC1(C)OC2CCCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C2O1
• InChI: InChI=1S/C25H36F5NO10S/c1-22(2,3)41-20(34)15-9-5-6-13-31(15)17(32)11-12-23(4)39-16-10-7-8-14(18(16)40-23)19(33)38-21(24(26,27)28)25(29,30)42(35,36)37/h14-16,18,21H,5-13H2,1-4H3,(H,35,36,37)
• InChIKey: DPYZIAULFYMDHR-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 145.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.62
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid (CID 170444347) is 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid is CC(C)(C)OC(=O)C1CCCCN1C(=O)CCC1(C)OC2CCCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C2O1.

What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid?

The InChIKey is DPYZIAULFYMDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F5NO10S/c1-22(2,3)41-20(34)15-9-5-6-13-31(15)17(32)11-12-23(4)39-16-10-7-8-14(18(16)40-23)19(33)38-21(24(26,27)28)25(29,30)42(35,36)37/h14-16,18,21H,5-13H2,1-4H3,(H,35,36,37).

What are the key properties of 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid?

1,1,3,3,3-pentafluoro-2-[2-methyl-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 637.62 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[2-methyl-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 170444347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).