[(1R)-2-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate

C25H30N2O3 — CID 68949293

About [(1R)-2-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate

[(1R)-2-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 68949293) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is [(1R)-2-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: [(1R)-2-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
• PubChem CID: 68949293
• Molecular Formula: C25H30N2O3
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.23
• IUPAC Name: [(1R)-2-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
• SMILES: O=C(OC1C2CC[C@H]1N(Cc1cccnc1)C2)C(O)(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C25H30N2O3/c28-24(25(29,21-10-4-5-11-21)20-8-2-1-3-9-20)30-23-19-12-13-22(23)27(17-19)16-18-7-6-14-26-15-18/h1-3,6-9,14-15,19,21-23,29H,4-5,10-13,16-17H2/t19?,22-,23?,25?/m1/s1
• InChIKey: HAAQZPRCOZGDEF-RHKBRIAUSA-N
• XLogP: 3.67
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?

The IUPAC name of [(1R)-2-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 68949293) is [(1R)-2-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate.

What is the SMILES notation for [(1R)-2-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?

The canonical SMILES for [(1R)-2-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate is O=C(OC1C2CC[C@H]1N(Cc1cccnc1)C2)C(O)(c1ccccc1)C1CCCC1.

What is the InChIKey of [(1R)-2-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?

The InChIKey is HAAQZPRCOZGDEF-RHKBRIAUSA-N. The full InChI is InChI=1S/C25H30N2O3/c28-24(25(29,21-10-4-5-11-21)20-8-2-1-3-9-20)30-23-19-12-13-22(23)27(17-19)16-18-7-6-14-26-15-18/h1-3,6-9,14-15,19,21-23,29H,4-5,10-13,16-17H2/t19?,22-,23?,25?/m1/s1.

What are the key properties of [(1R)-2-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?

[(1R)-2-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 406.53 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 68949293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).