benzyl (1S,4S,5R)-5-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C28H30N2O4 — CID 159157712

About benzyl (1S,4S,5R)-5-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate

benzyl (1S,4S,5R)-5-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 159157712) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is benzyl (1S,4S,5R)-5-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (1S,4S,5R)-5-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 159157712
• Molecular Formula: C28H30N2O4
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.22
• IUPAC Name: benzyl (1S,4S,5R)-5-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: Cc1ccccc1-c1noc(C2CC2)c1CO[C@@H]1C[C@@H]2C[C@H]1CN2C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H30N2O4/c1-18-7-5-6-10-23(18)26-24(27(34-29-26)20-11-12-20)17-32-25-14-22-13-21(25)15-30(22)28(31)33-16-19-8-3-2-4-9-19/h2-10,20-22,25H,11-17H2,1H3/t21-,22-,25+/m0/s1
• InChIKey: VTJLNRSIRHMKTN-WRALFONMSA-N
• XLogP: 5.84
• TPSA: 64.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,4S,5R)-5-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of benzyl (1S,4S,5R)-5-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 159157712) is benzyl (1S,4S,5R)-5-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for benzyl (1S,4S,5R)-5-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for benzyl (1S,4S,5R)-5-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate is Cc1ccccc1-c1noc(C2CC2)c1CO[C@@H]1C[C@@H]2C[C@H]1CN2C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (1S,4S,5R)-5-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is VTJLNRSIRHMKTN-WRALFONMSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-18-7-5-6-10-23(18)26-24(27(34-29-26)20-11-12-20)17-32-25-14-22-13-21(25)15-30(22)28(31)33-16-19-8-3-2-4-9-19/h2-10,20-22,25H,11-17H2,1H3/t21-,22-,25+/m0/s1.

What are the key properties of benzyl (1S,4S,5R)-5-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

benzyl (1S,4S,5R)-5-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1S,4S,5R)-5-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 159157712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).