acetic acid;(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate

C24H35NO5 — CID 25056698

About acetic acid;(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate

acetic acid;(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 25056698) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is acetic acid;(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: acetic acid;(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
• PubChem CID: 25056698
• Molecular Formula: C24H35NO5
• Molecular Weight: 417.55 g/mol
• Exact Mass: 417.25
• IUPAC Name: acetic acid;(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
• SMILES: CC(=O)O.CN1CC2CCCC(C1)C2OC(=O)[C@](O)(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C22H31NO3.C2H4O2/c1-23-14-16-8-7-9-17(15-23)20(16)26-21(24)22(25,19-12-5-6-13-19)18-10-3-2-4-11-18;1-2(3)4/h2-4,10-11,16-17,19-20,25H,5-9,12-15H2,1H3;1H3,(H,3,4)/t16?,17?,20?,22-;/m0./s1
• InChIKey: NPZCNWXBTSUWQF-CTKRSBQWSA-N
• XLogP: 3.43
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.55
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of acetic acid;(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?

The IUPAC name of acetic acid;(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 25056698) is acetic acid;(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate.

What is the SMILES notation for acetic acid;(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?

The canonical SMILES for acetic acid;(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate is CC(=O)O.CN1CC2CCCC(C1)C2OC(=O)[C@](O)(c1ccccc1)C1CCCC1.

What is the InChIKey of acetic acid;(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?

The InChIKey is NPZCNWXBTSUWQF-CTKRSBQWSA-N. The full InChI is InChI=1S/C22H31NO3.C2H4O2/c1-23-14-16-8-7-9-17(15-23)20(16)26-21(24)22(25,19-12-5-6-13-19)18-10-3-2-4-11-18;1-2(3)4/h2-4,10-11,16-17,19-20,25H,5-9,12-15H2,1H3;1H3,(H,3,4)/t16?,17?,20?,22-;/m0./s1.

What are the key properties of acetic acid;(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?

acetic acid;(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 417.55 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 25056698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).