tert-butyl 1-[[4-[5-[5-(2,3-dimethylbutyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate

C29H40N4O4 — CID 91303662

About tert-butyl 1-[[4-[5-[5-(2,3-dimethylbutyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate

tert-butyl 1-[[4-[5-[5-(2,3-dimethylbutyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate (PubChem CID 91303662) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is tert-butyl 1-[[4-[5-[5-(2,3-dimethylbutyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[4-[5-[5-(2,3-dimethylbutyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
• PubChem CID: 91303662
• Molecular Formula: C29H40N4O4
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.30
• IUPAC Name: tert-butyl 1-[[4-[5-[5-(2,3-dimethylbutyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
• SMILES: CCCc1c(-c2nc(-c3ccc(CN4CC(C(=O)OC(C)(C)C)C4)cc3)no2)noc1CC(C)C(C)C
• InChI: InChI=1S/C29H40N4O4/c1-8-9-23-24(14-19(4)18(2)3)36-31-25(23)27-30-26(32-37-27)21-12-10-20(11-13-21)15-33-16-22(17-33)28(34)35-29(5,6)7/h10-13,18-19,22H,8-9,14-17H2,1-7H3
• InChIKey: YAHJWPWKLNIKKY-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 94.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[4-[5-[5-(2,3-dimethylbutyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate?

The IUPAC name of tert-butyl 1-[[4-[5-[5-(2,3-dimethylbutyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate (CID 91303662) is tert-butyl 1-[[4-[5-[5-(2,3-dimethylbutyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate.

What is the SMILES notation for tert-butyl 1-[[4-[5-[5-(2,3-dimethylbutyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate?

The canonical SMILES for tert-butyl 1-[[4-[5-[5-(2,3-dimethylbutyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate is CCCc1c(-c2nc(-c3ccc(CN4CC(C(=O)OC(C)(C)C)C4)cc3)no2)noc1CC(C)C(C)C.

What is the InChIKey of tert-butyl 1-[[4-[5-[5-(2,3-dimethylbutyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate?

The InChIKey is YAHJWPWKLNIKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-8-9-23-24(14-19(4)18(2)3)36-31-25(23)27-30-26(32-37-27)21-12-10-20(11-13-21)15-33-16-22(17-33)28(34)35-29(5,6)7/h10-13,18-19,22H,8-9,14-17H2,1-7H3.

What are the key properties of tert-butyl 1-[[4-[5-[5-(2,3-dimethylbutyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate?

tert-butyl 1-[[4-[5-[5-(2,3-dimethylbutyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate has a molecular weight of 508.66 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[4-[5-[5-(2,3-dimethylbutyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 91303662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).