tert-butyl 2-[[2-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate

C32H37N3O5 — CID 66678210

About tert-butyl 2-[[2-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate

tert-butyl 2-[[2-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate (PubChem CID 66678210) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is tert-butyl 2-[[2-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
• PubChem CID: 66678210
• Molecular Formula: C32H37N3O5
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.27
• IUPAC Name: tert-butyl 2-[[2-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
• SMILES: COCc1cc(-c2nc(-c3ccc(CN(C)CC(=O)OC(C)(C)C)c(OC)c3)no2)ccc1-c1ccccc1C
• InChI: InChI=1S/C32H37N3O5/c1-21-10-8-9-11-26(21)27-15-14-23(16-25(27)20-37-6)31-33-30(34-40-31)22-12-13-24(28(17-22)38-7)18-35(5)19-29(36)39-32(2,3)4/h8-17H,18-20H2,1-7H3
• InChIKey: QLYPTKKUSBSZNJ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 86.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate?

The IUPAC name of tert-butyl 2-[[2-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate (CID 66678210) is tert-butyl 2-[[2-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate.

What is the SMILES notation for tert-butyl 2-[[2-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate?

The canonical SMILES for tert-butyl 2-[[2-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate is COCc1cc(-c2nc(-c3ccc(CN(C)CC(=O)OC(C)(C)C)c(OC)c3)no2)ccc1-c1ccccc1C.

What is the InChIKey of tert-butyl 2-[[2-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate?

The InChIKey is QLYPTKKUSBSZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-21-10-8-9-11-26(21)27-15-14-23(16-25(27)20-37-6)31-33-30(34-40-31)22-12-13-24(28(17-22)38-7)18-35(5)19-29(36)39-32(2,3)4/h8-17H,18-20H2,1-7H3.

What are the key properties of tert-butyl 2-[[2-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate?

tert-butyl 2-[[2-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate has a molecular weight of 543.66 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate is sourced from PubChem (CID 66678210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).