(1R,5R)-3-(2,2-dimethylpropanoylamino)-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide

C20H28FN3O2 — CID 98110472

About (1R,5R)-3-(2,2-dimethylpropanoylamino)-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide

(1R,5R)-3-(2,2-dimethylpropanoylamino)-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide (PubChem CID 98110472) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is (1R,5R)-3-(2,2-dimethylpropanoylamino)-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide.

Molecular Properties

• Compound Name: (1R,5R)-3-(2,2-dimethylpropanoylamino)-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
• PubChem CID: 98110472
• Molecular Formula: C20H28FN3O2
• Molecular Weight: 361.46 g/mol
• Exact Mass: 361.22
• IUPAC Name: (1R,5R)-3-(2,2-dimethylpropanoylamino)-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
• SMILES: CC(C)(C)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C20H28FN3O2/c1-20(2,3)18(25)22-15-11-16-8-5-9-17(12-15)24(16)19(26)23-14-7-4-6-13(21)10-14/h4,6-7,10,15-17H,5,8-9,11-12H2,1-3H3,(H,22,25)(H,23,26)/t16-,17-/m1/s1
• InChIKey: CXFPZIGACJRKBI-IAGOWNOFSA-N
• XLogP: 3.91
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.46
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-(2,2-dimethylpropanoylamino)-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?

The IUPAC name of (1R,5R)-3-(2,2-dimethylpropanoylamino)-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide (CID 98110472) is (1R,5R)-3-(2,2-dimethylpropanoylamino)-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide.

What is the SMILES notation for (1R,5R)-3-(2,2-dimethylpropanoylamino)-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?

The canonical SMILES for (1R,5R)-3-(2,2-dimethylpropanoylamino)-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide is CC(C)(C)C(=O)NC1C[C@H]2CCC[C@H](C1)N2C(=O)Nc1cccc(F)c1.

What is the InChIKey of (1R,5R)-3-(2,2-dimethylpropanoylamino)-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?

The InChIKey is CXFPZIGACJRKBI-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-20(2,3)18(25)22-15-11-16-8-5-9-17(12-15)24(16)19(26)23-14-7-4-6-13(21)10-14/h4,6-7,10,15-17H,5,8-9,11-12H2,1-3H3,(H,22,25)(H,23,26)/t16-,17-/m1/s1.

What are the key properties of (1R,5R)-3-(2,2-dimethylpropanoylamino)-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?

(1R,5R)-3-(2,2-dimethylpropanoylamino)-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide has a molecular weight of 361.46 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R)-3-(2,2-dimethylpropanoylamino)-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide is sourced from PubChem (CID 98110472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).