[(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C22H24N2O5 — CID 27352851

About [(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 27352851) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

• Compound Name: [(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
• PubChem CID: 27352851
• Molecular Formula: C22H24N2O5
• Molecular Weight: 396.44 g/mol
• Exact Mass: 396.17
• IUPAC Name: [(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
• SMILES: Cc1cc(NC(=O)[C@H](OC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)c2ccccc2)no1
• InChI: InChI=1S/C22H24N2O5/c1-13-10-18(24-29-13)23-21(26)20(14-6-3-2-4-7-14)28-22(27)17-11-15-8-5-9-16(12-17)19(15)25/h2-4,6-7,10,15-17,20H,5,8-9,11-12H2,1H3,(H,23,24,26)/t15-,16+,17?,20-/m1/s1
• InChIKey: QHQSFKZMWCXBLK-YUBNGQEKSA-N
• XLogP: 3.60
• TPSA: 98.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.44
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?

The IUPAC name of [(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 27352851) is [(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

What is the SMILES notation for [(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?

The canonical SMILES for [(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is Cc1cc(NC(=O)[C@H](OC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)c2ccccc2)no1.

What is the InChIKey of [(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?

The InChIKey is QHQSFKZMWCXBLK-YUBNGQEKSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-13-10-18(24-29-13)23-21(26)20(14-6-3-2-4-7-14)28-22(27)17-11-15-8-5-9-16(12-17)19(15)25/h2-4,6-7,10,15-17,20H,5,8-9,11-12H2,1H3,(H,23,24,26)/t15-,16+,17?,20-/m1/s1.

What are the key properties of [(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?

[(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 27352851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).