sodium 5-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl]oxolane-2-carboxylate

C17H16F3N2NaO6 — CID 139010568

About sodium 5-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl]oxolane-2-carboxylate

sodium 5-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl]oxolane-2-carboxylate (PubChem CID 139010568) has the molecular formula C17H16F3N2NaO6 and a molecular weight of 424.31 g/mol. Its IUPAC name is sodium 5-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl]oxolane-2-carboxylate.

Molecular Properties

• Compound Name: sodium 5-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl]oxolane-2-carboxylate
• PubChem CID: 139010568
• Molecular Formula: C17H16F3N2NaO6
• Molecular Weight: 424.31 g/mol
• Exact Mass: 424.09
• IUPAC Name: sodium 5-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl]oxolane-2-carboxylate
• SMILES: O=C([O-])C1CCC(C(=O)NC2CCN(c3cccc(OC(F)(F)F)c3)C2=O)O1.[Na+]
• InChI: InChI=1S/C17H17F3N2O6.Na/c18-17(19,20)28-10-3-1-2-9(8-10)22-7-6-11(15(22)24)21-14(23)12-4-5-13(27-12)16(25)26;/h1-3,8,11-13H,4-7H2,(H,21,23)(H,25,26);/q;+1/p-1
• InChIKey: YWXDXLFSPWZMGU-UHFFFAOYSA-M
• XLogP: -2.89
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.31
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium 5-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl]oxolane-2-carboxylate?

The IUPAC name of sodium 5-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl]oxolane-2-carboxylate (CID 139010568) is sodium 5-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl]oxolane-2-carboxylate.

What is the SMILES notation for sodium 5-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl]oxolane-2-carboxylate?

The canonical SMILES for sodium 5-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl]oxolane-2-carboxylate is O=C([O-])C1CCC(C(=O)NC2CCN(c3cccc(OC(F)(F)F)c3)C2=O)O1.[Na+].

What is the InChIKey of sodium 5-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl]oxolane-2-carboxylate?

The InChIKey is YWXDXLFSPWZMGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17F3N2O6.Na/c18-17(19,20)28-10-3-1-2-9(8-10)22-7-6-11(15(22)24)21-14(23)12-4-5-13(27-12)16(25)26;/h1-3,8,11-13H,4-7H2,(H,21,23)(H,25,26);/q;+1/p-1.

What are the key properties of sodium 5-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl]oxolane-2-carboxylate?

sodium 5-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl]oxolane-2-carboxylate has a molecular weight of 424.31 g/mol, XLogP of -2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 5-[[2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl]oxolane-2-carboxylate is sourced from PubChem (CID 139010568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).