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

C29H30N2O4 — CID 171957731

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

9H-fluoren-9-ylmethyl 3-hydroxy-3-(6-methoxy-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171957731) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(6-methoxy-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-hydroxy-3-(6-methoxy-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 171957731
• Molecular Formula: C29H30N2O4
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.22
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-hydroxy-3-(6-methoxy-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: COc1cccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)n1
• InChI: InChI=1S/C29H30N2O4/c1-34-27-15-7-14-26(30-27)29(33)16-19-8-6-9-20(17-29)31(19)28(32)35-18-25-23-12-4-2-10-21(23)22-11-3-5-13-24(22)25/h2-5,7,10-15,19-20,25,33H,6,8-9,16-18H2,1H3
• InChIKey: OWSADDOQHDRJMZ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(6-methoxy-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171957731) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(6-methoxy-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

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

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(6-methoxy-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1cccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)n1.

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

The InChIKey is OWSADDOQHDRJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-34-27-15-7-14-26(30-27)29(33)16-19-8-6-9-20(17-29)31(19)28(32)35-18-25-23-12-4-2-10-21(23)22-11-3-5-13-24(22)25/h2-5,7,10-15,19-20,25,33H,6,8-9,16-18H2,1H3.

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

9H-fluoren-9-ylmethyl 3-hydroxy-3-(6-methoxy-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(6-methoxy-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171957731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).