[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (2S)-2-benzamido-3-methylbutanoate

C24H34N2O4 — CID 11921409

About [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (2S)-2-benzamido-3-methylbutanoate

[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 11921409) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

• Compound Name: [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (2S)-2-benzamido-3-methylbutanoate
• PubChem CID: 11921409
• Molecular Formula: C24H34N2O4
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.25
• IUPAC Name: [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (2S)-2-benzamido-3-methylbutanoate
• SMILES: CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2
• InChI: InChI=1S/C24H34N2O4/c1-16(2)20(25-21(28)17-9-7-6-8-10-17)22(29)30-13-19(27)26-15-24(5)12-18(26)11-23(3,4)14-24/h6-10,16,18,20H,11-15H2,1-5H3,(H,25,28)/t18-,20+,24-/m1/s1
• InChIKey: NAXYWYGEVIKPRJ-LJFZDNNRSA-N
• XLogP: 3.41
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (2S)-2-benzamido-3-methylbutanoate?

The IUPAC name of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (2S)-2-benzamido-3-methylbutanoate (CID 11921409) is [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (2S)-2-benzamido-3-methylbutanoate.

What is the SMILES notation for [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (2S)-2-benzamido-3-methylbutanoate?

The canonical SMILES for [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (2S)-2-benzamido-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2.

What is the InChIKey of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (2S)-2-benzamido-3-methylbutanoate?

The InChIKey is NAXYWYGEVIKPRJ-LJFZDNNRSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-16(2)20(25-21(28)17-9-7-6-8-10-17)22(29)30-13-19(27)26-15-24(5)12-18(26)11-23(3,4)14-24/h6-10,16,18,20H,11-15H2,1-5H3,(H,25,28)/t18-,20+,24-/m1/s1.

What are the key properties of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (2S)-2-benzamido-3-methylbutanoate?

[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 414.55 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 11921409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).