methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.1]heptan-1-yl]acetate

C28H30N2O6 — CID 163951679

About methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.1]heptan-1-yl]acetate

methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.1]heptan-1-yl]acetate (PubChem CID 163951679) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.1]heptan-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.1]heptan-1-yl]acetate
• PubChem CID: 163951679
• Molecular Formula: C28H30N2O6
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.21
• IUPAC Name: methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.1]heptan-1-yl]acetate
• SMILES: COC(=O)CC12CCC(c3ccc(-c4onc(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3)(CO1)C2
• InChI: InChI=1S/C28H30N2O6/c1-18-24(29-26(32)35-19(2)20-7-5-4-6-8-20)25(36-30-18)21-9-11-22(12-10-21)27-13-14-28(16-27,34-17-27)15-23(31)33-3/h4-12,19H,13-17H2,1-3H3,(H,29,32)/t19-,27?,28?/m1/s1
• InChIKey: RZVYRIMRWZUEKE-OWRLNTMQSA-N
• XLogP: 5.71
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.1]heptan-1-yl]acetate?

The IUPAC name of methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.1]heptan-1-yl]acetate (CID 163951679) is methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.1]heptan-1-yl]acetate.

What is the SMILES notation for methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.1]heptan-1-yl]acetate?

The canonical SMILES for methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.1]heptan-1-yl]acetate is COC(=O)CC12CCC(c3ccc(-c4onc(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3)(CO1)C2.

What is the InChIKey of methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.1]heptan-1-yl]acetate?

The InChIKey is RZVYRIMRWZUEKE-OWRLNTMQSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-18-24(29-26(32)35-19(2)20-7-5-4-6-8-20)25(36-30-18)21-9-11-22(12-10-21)27-13-14-28(16-27,34-17-27)15-23(31)33-3/h4-12,19H,13-17H2,1-3H3,(H,29,32)/t19-,27?,28?/m1/s1.

What are the key properties of methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.1]heptan-1-yl]acetate?

methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.1]heptan-1-yl]acetate has a molecular weight of 490.56 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]-2-oxabicyclo[2.2.1]heptan-1-yl]acetate is sourced from PubChem (CID 163951679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).