9H-fluoren-9-ylmethyl 3-(6-fluoro-2-methyl-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C29H29FN2O3 — CID 171958051

About 9H-fluoren-9-ylmethyl 3-(6-fluoro-2-methyl-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-(6-fluoro-2-methyl-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171958051) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(6-fluoro-2-methyl-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-(6-fluoro-2-methyl-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 171958051
• Molecular Formula: C29H29FN2O3
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.22
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-(6-fluoro-2-methyl-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: Cc1nc(F)ccc1C1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C29H29FN2O3/c1-18-26(13-14-27(30)31-18)29(34)15-19-7-6-8-20(16-29)32(19)28(33)35-17-25-23-11-4-2-9-21(23)22-10-3-5-12-24(22)25/h2-5,9-14,19-20,25,34H,6-8,15-17H2,1H3
• InChIKey: BCWZMUSJJZHPNY-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(6-fluoro-2-methyl-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-(6-fluoro-2-methyl-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171958051) is 9H-fluoren-9-ylmethyl 3-(6-fluoro-2-methyl-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(6-fluoro-2-methyl-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(6-fluoro-2-methyl-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1nc(F)ccc1C1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(6-fluoro-2-methyl-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is BCWZMUSJJZHPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O3/c1-18-26(13-14-27(30)31-18)29(34)15-19-7-6-8-20(16-29)32(19)28(33)35-17-25-23-11-4-2-9-21(23)22-10-3-5-12-24(22)25/h2-5,9-14,19-20,25,34H,6-8,15-17H2,1H3.

What are the key properties of 9H-fluoren-9-ylmethyl 3-(6-fluoro-2-methyl-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?

9H-fluoren-9-ylmethyl 3-(6-fluoro-2-methyl-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 472.56 g/mol, XLogP of 5.68, 3 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-(6-fluoro-2-methyl-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171958051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).