benzyl [4-(3,3-dimethyl-2-oxobutoxy)carbonyloxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] carbonate

C41H40FN3O8 — CID 90450419

About benzyl [4-(3,3-dimethyl-2-oxobutoxy)carbonyloxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] carbonate

benzyl [4-(3,3-dimethyl-2-oxobutoxy)carbonyloxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] carbonate (PubChem CID 90450419) has the molecular formula C41H40FN3O8 and a molecular weight of 721.78 g/mol. Its IUPAC name is benzyl [4-(3,3-dimethyl-2-oxobutoxy)carbonyloxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] carbonate.

Molecular Properties

• Compound Name: benzyl [4-(3,3-dimethyl-2-oxobutoxy)carbonyloxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] carbonate
• PubChem CID: 90450419
• Molecular Formula: C41H40FN3O8
• Molecular Weight: 721.78 g/mol
• Exact Mass: 721.28
• IUPAC Name: benzyl [4-(3,3-dimethyl-2-oxobutoxy)carbonyloxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] carbonate
• SMILES: CC(C)(C)C(=O)COC(=O)OC1(OC(=O)OCc2ccccc2)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
• InChI: InChI=1S/C41H40FN3O8/c1-40(2,3)35(46)27-50-39(48)52-41(51-38(47)49-26-29-10-6-4-7-11-29)20-22-45(23-21-41)25-28-14-16-31(17-15-28)36-43-37(53-44-36)32-18-19-33(34(42)24-32)30-12-8-5-9-13-30/h4-19,24H,20-23,25-27H2,1-3H3
• InChIKey: HUUUKUHUWQECBN-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 130.29 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.78
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl [4-(3,3-dimethyl-2-oxobutoxy)carbonyloxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] carbonate?

The IUPAC name of benzyl [4-(3,3-dimethyl-2-oxobutoxy)carbonyloxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] carbonate (CID 90450419) is benzyl [4-(3,3-dimethyl-2-oxobutoxy)carbonyloxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] carbonate.

What is the SMILES notation for benzyl [4-(3,3-dimethyl-2-oxobutoxy)carbonyloxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] carbonate?

The canonical SMILES for benzyl [4-(3,3-dimethyl-2-oxobutoxy)carbonyloxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] carbonate is CC(C)(C)C(=O)COC(=O)OC1(OC(=O)OCc2ccccc2)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1.

What is the InChIKey of benzyl [4-(3,3-dimethyl-2-oxobutoxy)carbonyloxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] carbonate?

The InChIKey is HUUUKUHUWQECBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40FN3O8/c1-40(2,3)35(46)27-50-39(48)52-41(51-38(47)49-26-29-10-6-4-7-11-29)20-22-45(23-21-41)25-28-14-16-31(17-15-28)36-43-37(53-44-36)32-18-19-33(34(42)24-32)30-12-8-5-9-13-30/h4-19,24H,20-23,25-27H2,1-3H3.

What are the key properties of benzyl [4-(3,3-dimethyl-2-oxobutoxy)carbonyloxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] carbonate?

benzyl [4-(3,3-dimethyl-2-oxobutoxy)carbonyloxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] carbonate has a molecular weight of 721.78 g/mol, XLogP of 8.62, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl [4-(3,3-dimethyl-2-oxobutoxy)carbonyloxy-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] carbonate is sourced from PubChem (CID 90450419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).