tert-butyl 3-hydroxy-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate

C24H22Cl3F3N2O4 — CID 71677973

About tert-butyl 3-hydroxy-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate

tert-butyl 3-hydroxy-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate (PubChem CID 71677973) has the molecular formula C24H22Cl3F3N2O4 and a molecular weight of 565.80 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-hydroxy-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate
• PubChem CID: 71677973
• Molecular Formula: C24H22Cl3F3N2O4
• Molecular Weight: 565.80 g/mol
• Exact Mass: 564.06
• IUPAC Name: tert-butyl 3-hydroxy-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(O)(c2ccc(C3=NO[C@](c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
• InChI: InChI=1S/C24H22Cl3F3N2O4/c1-21(2,3)35-20(33)32-11-22(34,12-32)14-6-4-13(5-7-14)18-10-23(36-31-18,24(28,29)30)15-8-16(25)19(27)17(26)9-15/h4-9,34H,10-12H2,1-3H3/t23-/m1/s1
• InChIKey: XLOVRNBZXVVKGD-HSZRJFAPSA-N
• XLogP: 6.67
• TPSA: 71.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.80
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-hydroxy-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate (CID 71677973) is tert-butyl 3-hydroxy-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-hydroxy-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-hydroxy-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(c2ccc(C3=NO[C@](c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.

What is the InChIKey of tert-butyl 3-hydroxy-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate?

The InChIKey is XLOVRNBZXVVKGD-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H22Cl3F3N2O4/c1-21(2,3)35-20(33)32-11-22(34,12-32)14-6-4-13(5-7-14)18-10-23(36-31-18,24(28,29)30)15-8-16(25)19(27)17(26)9-15/h4-9,34H,10-12H2,1-3H3/t23-/m1/s1.

What are the key properties of tert-butyl 3-hydroxy-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate?

tert-butyl 3-hydroxy-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate has a molecular weight of 565.80 g/mol, XLogP of 6.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-hydroxy-3-[4-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxylate is sourced from PubChem (CID 71677973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).