(2-acetylphenyl)methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C25H27NO5 — CID 90747920

About (2-acetylphenyl)methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

(2-acetylphenyl)methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 90747920) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is (2-acetylphenyl)methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

• Compound Name: (2-acetylphenyl)methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• PubChem CID: 90747920
• Molecular Formula: C25H27NO5
• Molecular Weight: 421.49 g/mol
• Exact Mass: 421.19
• IUPAC Name: (2-acetylphenyl)methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• SMILES: CC(=O)c1ccccc1COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
• InChI: InChI=1S/C25H27NO5/c1-16(27)20-11-7-6-10-18(20)15-30-25(29)23-21-13-12-19(26(21)2)14-22(23)31-24(28)17-8-4-3-5-9-17/h3-11,19,21-23H,12-15H2,1-2H3/t19-,21+,22-,23+/m0/s1
• InChIKey: GAUBJYHJRGHRSJ-FCJDFRRUSA-N
• XLogP: 3.64
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.49
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2-acetylphenyl)methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?

The IUPAC name of (2-acetylphenyl)methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 90747920) is (2-acetylphenyl)methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

What is the SMILES notation for (2-acetylphenyl)methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?

The canonical SMILES for (2-acetylphenyl)methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CC(=O)c1ccccc1COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C.

What is the InChIKey of (2-acetylphenyl)methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?

The InChIKey is GAUBJYHJRGHRSJ-FCJDFRRUSA-N. The full InChI is InChI=1S/C25H27NO5/c1-16(27)20-11-7-6-10-18(20)15-30-25(29)23-21-13-12-19(26(21)2)14-22(23)31-24(28)17-8-4-3-5-9-17/h3-11,19,21-23H,12-15H2,1-2H3/t19-,21+,22-,23+/m0/s1.

What are the key properties of (2-acetylphenyl)methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?

(2-acetylphenyl)methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-acetylphenyl)methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 90747920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).