1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropane-1-sulfonic acid

C13H18F5NO7S — CID 170444310

About 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 170444310) has the molecular formula C13H18F5NO7S and a molecular weight of 427.34 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropane-1-sulfonic acid
• PubChem CID: 170444310
• Molecular Formula: C13H18F5NO7S
• Molecular Weight: 427.34 g/mol
• Exact Mass: 427.07
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropane-1-sulfonic acid
• SMILES: CC(C)(C)OC(=O)N1CCCC1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C13H18F5NO7S/c1-11(2,3)26-10(21)19-6-4-5-7(19)8(20)25-9(12(14,15)16)13(17,18)27(22,23)24/h7,9H,4-6H2,1-3H3,(H,22,23,24)
• InChIKey: HLFQUAZPTBWIDT-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.34
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropane-1-sulfonic acid?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropane-1-sulfonic acid (CID 170444310) is 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropane-1-sulfonic acid is CC(C)(C)OC(=O)N1CCCC1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropane-1-sulfonic acid?

The InChIKey is HLFQUAZPTBWIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F5NO7S/c1-11(2,3)26-10(21)19-6-4-5-7(19)8(20)25-9(12(14,15)16)13(17,18)27(22,23)24/h7,9H,4-6H2,1-3H3,(H,22,23,24).

What are the key properties of 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropane-1-sulfonic acid?

1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 427.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 170444310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).