9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C30H27FN2O3 — CID 171954265

About 9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171954265) has the molecular formula C30H27FN2O3 and a molecular weight of 482.56 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171954265
• Molecular Formula: C30H27FN2O3
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.20
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: N#CCc1cc(C2(O)CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)ccc1F
• InChI: InChI=1S/C30H27FN2O3/c31-28-12-9-20(15-19(28)13-14-32)30(35)16-21-10-11-22(17-30)33(21)29(34)36-18-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-9,12,15,21-22,27,35H,10-11,13,16-18H2
• InChIKey: XYXHINWVKVAKTI-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 73.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	5.66
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-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171954265) is 9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is N#CCc1cc(C2(O)CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)ccc1F.

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

The InChIKey is XYXHINWVKVAKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O3/c31-28-12-9-20(15-19(28)13-14-32)30(35)16-21-10-11-22(17-30)33(21)29(34)36-18-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-9,12,15,21-22,27,35H,10-11,13,16-18H2.

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

9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 482.56 g/mol, XLogP of 5.66, 4 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-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171954265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).