methyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate

C23H25F2NO3 — CID 71454467

About methyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate

methyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 71454467) has the molecular formula C23H25F2NO3 and a molecular weight of 401.45 g/mol. Its IUPAC name is methyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate
• PubChem CID: 71454467
• Molecular Formula: C23H25F2NO3
• Molecular Weight: 401.45 g/mol
• Exact Mass: 401.18
• IUPAC Name: methyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate
• SMILES: COC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
• InChI: InChI=1S/C23H25F2NO3/c1-26-18-11-19(13-21(26)20(12-18)23(27)28-2)29-22(14-3-7-16(24)8-4-14)15-5-9-17(25)10-6-15/h3-10,18-22H,11-13H2,1-2H3/t18?,19-,20-,21?/m0/s1
• InChIKey: FNAOGECRNHWQIQ-OMYXNUHHSA-N
• XLogP: 4.10
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.45
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate?

The IUPAC name of methyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate (CID 71454467) is methyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate.

What is the SMILES notation for methyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate?

The canonical SMILES for methyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate is COC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C.

What is the InChIKey of methyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate?

The InChIKey is FNAOGECRNHWQIQ-OMYXNUHHSA-N. The full InChI is InChI=1S/C23H25F2NO3/c1-26-18-11-19(13-21(26)20(12-18)23(27)28-2)29-22(14-3-7-16(24)8-4-14)15-5-9-17(25)10-6-15/h3-10,18-22H,11-13H2,1-2H3/t18?,19-,20-,21?/m0/s1.

What are the key properties of methyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate?

methyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 401.45 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 71454467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).