2-[(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-1'-carbonyl]oxyacetic acid

C23H24F6N2O6 — CID 163911445

About 2-[(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-1'-carbonyl]oxyacetic acid

2-[(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-1'-carbonyl]oxyacetic acid (PubChem CID 163911445) has the molecular formula C23H24F6N2O6 and a molecular weight of 538.44 g/mol. Its IUPAC name is 2-[(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-1'-carbonyl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-1'-carbonyl]oxyacetic acid
• PubChem CID: 163911445
• Molecular Formula: C23H24F6N2O6
• Molecular Weight: 538.44 g/mol
• Exact Mass: 538.15
• IUPAC Name: 2-[(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-1'-carbonyl]oxyacetic acid
• SMILES: C[C@@H](OC[C@@]12CC1C[C@]1(CCC(=O)N1C(=O)OCC(=O)O)CN2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H24F6N2O6/c1-12(13-4-14(22(24,25)26)6-15(5-13)23(27,28)29)37-11-21-8-16(21)7-20(10-30-21)3-2-17(32)31(20)19(35)36-9-18(33)34/h4-6,12,16,30H,2-3,7-11H2,1H3,(H,33,34)/t12-,16?,20-,21+/m1/s1
• InChIKey: QSLBTPXMLYKVKI-PKLBDAHVSA-N
• XLogP: 4.14
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.44
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-1'-carbonyl]oxyacetic acid?

The IUPAC name of 2-[(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-1'-carbonyl]oxyacetic acid (CID 163911445) is 2-[(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-1'-carbonyl]oxyacetic acid.

What is the SMILES notation for 2-[(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-1'-carbonyl]oxyacetic acid?

The canonical SMILES for 2-[(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-1'-carbonyl]oxyacetic acid is C[C@@H](OC[C@@]12CC1C[C@]1(CCC(=O)N1C(=O)OCC(=O)O)CN2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-1'-carbonyl]oxyacetic acid?

The InChIKey is QSLBTPXMLYKVKI-PKLBDAHVSA-N. The full InChI is InChI=1S/C23H24F6N2O6/c1-12(13-4-14(22(24,25)26)6-15(5-13)23(27,28)29)37-11-21-8-16(21)7-20(10-30-21)3-2-17(32)31(20)19(35)36-9-18(33)34/h4-6,12,16,30H,2-3,7-11H2,1H3,(H,33,34)/t12-,16?,20-,21+/m1/s1.

What are the key properties of 2-[(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-1'-carbonyl]oxyacetic acid?

2-[(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-1'-carbonyl]oxyacetic acid has a molecular weight of 538.44 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5'-oxospiro[2-azabicyclo[4.1.0]heptane-4,2'-pyrrolidine]-1'-carbonyl]oxyacetic acid is sourced from PubChem (CID 163911445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).