propan-2-yl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate

C25H29F2NO3 — CID 71454468

About propan-2-yl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate

propan-2-yl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 71454468) has the molecular formula C25H29F2NO3 and a molecular weight of 429.51 g/mol. Its IUPAC name is propan-2-yl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate
• PubChem CID: 71454468
• Molecular Formula: C25H29F2NO3
• Molecular Weight: 429.51 g/mol
• Exact Mass: 429.21
• IUPAC Name: propan-2-yl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate
• SMILES: CC(C)OC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
• InChI: InChI=1S/C25H29F2NO3/c1-15(2)30-25(29)22-13-20-12-21(14-23(22)28(20)3)31-24(16-4-8-18(26)9-5-16)17-6-10-19(27)11-7-17/h4-11,15,20-24H,12-14H2,1-3H3/t20?,21-,22-,23?/m0/s1
• InChIKey: ZWDUVGVCDMVALX-NULCOVKLSA-N
• XLogP: 4.87
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.51
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate?

The IUPAC name of propan-2-yl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate (CID 71454468) is propan-2-yl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate.

What is the SMILES notation for propan-2-yl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate?

The canonical SMILES for propan-2-yl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate is CC(C)OC(=O)[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C.

What is the InChIKey of propan-2-yl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate?

The InChIKey is ZWDUVGVCDMVALX-NULCOVKLSA-N. The full InChI is InChI=1S/C25H29F2NO3/c1-15(2)30-25(29)22-13-20-12-21(14-23(22)28(20)3)31-24(16-4-8-18(26)9-5-16)17-6-10-19(27)11-7-17/h4-11,15,20-24H,12-14H2,1-3H3/t20?,21-,22-,23?/m0/s1.

What are the key properties of propan-2-yl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate?

propan-2-yl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 429.51 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 71454468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).