benzyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H24N2O5 — CID 171964374

About benzyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171964374) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is benzyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 171964374
• Molecular Formula: C20H24N2O5
• Molecular Weight: 372.42 g/mol
• Exact Mass: 372.17
• IUPAC Name: benzyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: Cc1noc(C)c1C1(O)CC2COCC(C1)N2C(=O)OCc1ccccc1
• InChI: InChI=1S/C20H24N2O5/c1-13-18(14(2)27-21-13)20(24)8-16-11-25-12-17(9-20)22(16)19(23)26-10-15-6-4-3-5-7-15/h3-7,16-17,24H,8-12H2,1-2H3
• InChIKey: MXMPIBFFIKGCDB-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 85.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.42
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of benzyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171964374) is benzyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for benzyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for benzyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1noc(C)c1C1(O)CC2COCC(C1)N2C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is MXMPIBFFIKGCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-13-18(14(2)27-21-13)20(24)8-16-11-25-12-17(9-20)22(16)19(23)26-10-15-6-4-3-5-7-15/h3-7,16-17,24H,8-12H2,1-2H3.

What are the key properties of benzyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

benzyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171964374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).