9H-fluoren-9-ylmethyl 3-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C30H30FNO3 — CID 171962220

About 9H-fluoren-9-ylmethyl 3-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171962220) has the molecular formula C30H30FNO3 and a molecular weight of 471.57 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171962220
• Molecular Formula: C30H30FNO3
• Molecular Weight: 471.57 g/mol
• Exact Mass: 471.22
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1ccc(CC2(O)CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1F
• InChI: InChI=1S/C30H30FNO3/c1-19-10-11-20(14-28(19)31)15-30(34)16-21-12-13-22(17-30)32(21)29(33)35-18-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27/h2-11,14,21-22,27,34H,12-13,15-18H2,1H3
• InChIKey: PAHHJJMZPIMJHQ-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.57
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171962220) is 9H-fluoren-9-ylmethyl 3-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1ccc(CC2(O)CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1F.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is PAHHJJMZPIMJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO3/c1-19-10-11-20(14-28(19)31)15-30(34)16-21-12-13-22(17-30)32(21)29(33)35-18-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27/h2-11,14,21-22,27,34H,12-13,15-18H2,1H3.

What are the key properties of 9H-fluoren-9-ylmethyl 3-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

9H-fluoren-9-ylmethyl 3-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 471.57 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171962220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).