methyl 5-cyclopropyl-6-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate

C30H31F2N3O4 — CID 118407676

About methyl 5-cyclopropyl-6-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate

methyl 5-cyclopropyl-6-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate (PubChem CID 118407676) has the molecular formula C30H31F2N3O4 and a molecular weight of 535.59 g/mol. Its IUPAC name is methyl 5-cyclopropyl-6-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-cyclopropyl-6-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
• PubChem CID: 118407676
• Molecular Formula: C30H31F2N3O4
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.23
• IUPAC Name: methyl 5-cyclopropyl-6-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
• SMILES: COC(=O)c1cnc(N2[C@@H]3CC[C@H]2CC(OCc2c(-c4c(F)cccc4F)noc2C2CC2)C3)c(C2CC2)c1
• InChI: InChI=1S/C30H31F2N3O4/c1-37-30(36)18-11-22(16-5-6-16)29(33-14-18)35-19-9-10-20(35)13-21(12-19)38-15-23-27(34-39-28(23)17-7-8-17)26-24(31)3-2-4-25(26)32/h2-4,11,14,16-17,19-21H,5-10,12-13,15H2,1H3/t19-,20+,21?
• InChIKey: WZUPOVUUNKNNIJ-WCRBZPEASA-N
• XLogP: 6.27
• TPSA: 77.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-6-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?

The IUPAC name of methyl 5-cyclopropyl-6-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate (CID 118407676) is methyl 5-cyclopropyl-6-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-cyclopropyl-6-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?

The canonical SMILES for methyl 5-cyclopropyl-6-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N2[C@@H]3CC[C@H]2CC(OCc2c(-c4c(F)cccc4F)noc2C2CC2)C3)c(C2CC2)c1.

What is the InChIKey of methyl 5-cyclopropyl-6-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?

The InChIKey is WZUPOVUUNKNNIJ-WCRBZPEASA-N. The full InChI is InChI=1S/C30H31F2N3O4/c1-37-30(36)18-11-22(16-5-6-16)29(33-14-18)35-19-9-10-20(35)13-21(12-19)38-15-23-27(34-39-28(23)17-7-8-17)26-24(31)3-2-4-25(26)32/h2-4,11,14,16-17,19-21H,5-10,12-13,15H2,1H3/t19-,20+,21?.

What are the key properties of methyl 5-cyclopropyl-6-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate?

methyl 5-cyclopropyl-6-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate has a molecular weight of 535.59 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-cyclopropyl-6-[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118407676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).