methyl 4-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoate

C29H30F2N2O4 — CID 118421767

About methyl 4-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoate

methyl 4-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoate (PubChem CID 118421767) has the molecular formula C29H30F2N2O4 and a molecular weight of 508.57 g/mol. Its IUPAC name is methyl 4-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoate
• PubChem CID: 118421767
• Molecular Formula: C29H30F2N2O4
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.22
• IUPAC Name: methyl 4-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoate
• SMILES: COC(=O)c1cc(F)c(N2C3CC[C@H]2CC(OCc2c(-c4ccccc4C)noc2C2CC2)C3)c(F)c1
• InChI: InChI=1S/C29H30F2N2O4/c1-16-5-3-4-6-22(16)26-23(28(37-32-26)17-7-8-17)15-36-21-13-19-9-10-20(14-21)33(19)27-24(30)11-18(12-25(27)31)29(34)35-2/h3-6,11-12,17,19-21H,7-10,13-15H2,1-2H3/t19-,20?,21?/m0/s1
• InChIKey: FVCNGFJYFXKJRZ-MWXLCCTBSA-N
• XLogP: 6.31
• TPSA: 64.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoate?

The IUPAC name of methyl 4-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoate (CID 118421767) is methyl 4-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoate.

What is the SMILES notation for methyl 4-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoate?

The canonical SMILES for methyl 4-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoate is COC(=O)c1cc(F)c(N2C3CC[C@H]2CC(OCc2c(-c4ccccc4C)noc2C2CC2)C3)c(F)c1.

What is the InChIKey of methyl 4-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoate?

The InChIKey is FVCNGFJYFXKJRZ-MWXLCCTBSA-N. The full InChI is InChI=1S/C29H30F2N2O4/c1-16-5-3-4-6-22(16)26-23(28(37-32-26)17-7-8-17)15-36-21-13-19-9-10-20(14-21)33(19)27-24(30)11-18(12-25(27)31)29(34)35-2/h3-6,11-12,17,19-21H,7-10,13-15H2,1-2H3/t19-,20?,21?/m0/s1.

What are the key properties of methyl 4-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoate?

methyl 4-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoate has a molecular weight of 508.57 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3,5-difluorobenzoate is sourced from PubChem (CID 118421767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).