9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H30N2O3 — CID 171960170

About 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171960170) 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-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171960170
• Molecular Formula: C29H30N2O3
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.23
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(CCc1ccccn1)C2
• InChI: InChI=1S/C29H30N2O3/c32-28(34-19-27-25-10-3-1-8-23(25)24-9-2-4-11-26(24)27)31-21-12-13-22(31)18-29(33,17-21)15-14-20-7-5-6-16-30-20/h1-11,16,21-22,27,33H,12-15,17-19H2
• InChIKey: WCBXAPXGXVSJHC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	5.32
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-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171960170) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(CCc1ccccn1)C2.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is WCBXAPXGXVSJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c32-28(34-19-27-25-10-3-1-8-23(25)24-9-2-4-11-26(24)27)31-21-12-13-22(31)18-29(33,17-21)15-14-20-7-5-6-16-30-20/h1-11,16,21-22,27,33H,12-15,17-19H2.

What are the key properties of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?

9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 5.32, 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-hydroxy-3-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171960170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).