9H-fluoren-9-ylmethyl 3-hydroxy-3-(5-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C29H30N2O3 — CID 171964438

About 9H-fluoren-9-ylmethyl 3-hydroxy-3-(5-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-hydroxy-3-(5-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171964438) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(5-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-hydroxy-3-(5-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 171964438
• Molecular Formula: C29H30N2O3
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.23
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-hydroxy-3-(5-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: Cc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)nc1
• InChI: InChI=1S/C29H30N2O3/c1-19-13-14-27(30-17-19)29(33)15-20-7-6-8-21(16-29)31(20)28(32)34-18-26-24-11-4-2-9-22(24)23-10-3-5-12-25(23)26/h2-5,9-14,17,20-21,26,33H,6-8,15-16,18H2,1H3
• InChIKey: HVMQPUSHJMNAHM-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(5-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(5-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171964438) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(5-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(5-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(5-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)nc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(5-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is HVMQPUSHJMNAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-19-13-14-27(30-17-19)29(33)15-20-7-6-8-21(16-29)31(20)28(32)34-18-26-24-11-4-2-9-22(24)23-10-3-5-12-25(23)26/h2-5,9-14,17,20-21,26,33H,6-8,15-16,18H2,1H3.

What are the key properties of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(5-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?

9H-fluoren-9-ylmethyl 3-hydroxy-3-(5-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 5.54, 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-hydroxy-3-(5-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171964438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).