[2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methoxyphenyl] formate

C30H33N3O6 — CID 134528869

About [2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methoxyphenyl] formate

[2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methoxyphenyl] formate (PubChem CID 134528869) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is [2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methoxyphenyl] formate.

Molecular Properties

• Compound Name: [2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methoxyphenyl] formate
• PubChem CID: 134528869
• Molecular Formula: C30H33N3O6
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.24
• IUPAC Name: [2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methoxyphenyl] formate
• SMILES: COc1cccc(OC=O)c1NC(=O)N1C2CCC1CC(OCc1c(-c3ccccc3C)noc1C1CC1)C2
• InChI: InChI=1S/C30H33N3O6/c1-18-6-3-4-7-23(18)27-24(29(39-32-27)19-10-11-19)16-37-22-14-20-12-13-21(15-22)33(20)30(35)31-28-25(36-2)8-5-9-26(28)38-17-34/h3-9,17,19-22H,10-16H2,1-2H3,(H,31,35)
• InChIKey: FRAOLOBVRAQPGR-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 103.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methoxyphenyl] formate?

The IUPAC name of [2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methoxyphenyl] formate (CID 134528869) is [2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methoxyphenyl] formate.

What is the SMILES notation for [2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methoxyphenyl] formate?

The canonical SMILES for [2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methoxyphenyl] formate is COc1cccc(OC=O)c1NC(=O)N1C2CCC1CC(OCc1c(-c3ccccc3C)noc1C1CC1)C2.

What is the InChIKey of [2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methoxyphenyl] formate?

The InChIKey is FRAOLOBVRAQPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6/c1-18-6-3-4-7-23(18)27-24(29(39-32-27)19-10-11-19)16-37-22-14-20-12-13-21(15-22)33(20)30(35)31-28-25(36-2)8-5-9-26(28)38-17-34/h3-9,17,19-22H,10-16H2,1-2H3,(H,31,35).

What are the key properties of [2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methoxyphenyl] formate?

[2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methoxyphenyl] formate has a molecular weight of 531.61 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methoxyphenyl] formate is sourced from PubChem (CID 134528869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).