9H-fluoren-9-ylmethyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C30H30FNO4 — CID 171955083

About 9H-fluoren-9-ylmethyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171955083) has the molecular formula C30H30FNO4 and a molecular weight of 487.57 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171955083
• Molecular Formula: C30H30FNO4
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.22
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COc1cc(F)cc(CC2(O)CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1
• InChI: InChI=1S/C30H30FNO4/c1-35-23-13-19(12-20(31)14-23)15-30(34)16-21-10-11-22(17-30)32(21)29(33)36-18-28-26-8-4-2-6-24(26)25-7-3-5-9-27(25)28/h2-9,12-14,21-22,28,34H,10-11,15-18H2,1H3
• InChIKey: KLRKHXNLUDARET-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171955083) is 9H-fluoren-9-ylmethyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1cc(F)cc(CC2(O)CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is KLRKHXNLUDARET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO4/c1-35-23-13-19(12-20(31)14-23)15-30(34)16-21-10-11-22(17-30)32(21)29(33)36-18-28-26-8-4-2-6-24(26)25-7-3-5-9-27(25)28/h2-9,12-14,21-22,28,34H,10-11,15-18H2,1H3.

What are the key properties of 9H-fluoren-9-ylmethyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

9H-fluoren-9-ylmethyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 487.57 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171955083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).