tert-butyl 2-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C23H21F4N3O7S — CID 147925765

About tert-butyl 2-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

tert-butyl 2-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 147925765) has the molecular formula C23H21F4N3O7S and a molecular weight of 559.49 g/mol. Its IUPAC name is tert-butyl 2-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 147925765
• Molecular Formula: C23H21F4N3O7S
• Molecular Weight: 559.49 g/mol
• Exact Mass: 559.10
• IUPAC Name: tert-butyl 2-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: CC(C)(C)OC(=O)Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)C[C@H](c1n[nH]c(=O)o1)O2
• InChI: InChI=1S/C23H21F4N3O7S/c1-22(2,3)37-19(31)9-12-4-7-17-16(8-12)30(11-18(35-17)20-28-29-21(32)36-20)38(33,34)13-5-6-15(24)14(10-13)23(25,26)27/h4-8,10,18H,9,11H2,1-3H3,(H,29,32)/t18-/m1/s1
• InChIKey: IIWULCRZAOQZAR-GOSISDBHSA-N
• XLogP: 3.73
• TPSA: 131.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The IUPAC name of tert-butyl 2-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 147925765) is tert-butyl 2-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for tert-butyl 2-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CC(C)(C)OC(=O)Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)C[C@H](c1n[nH]c(=O)o1)O2.

What is the InChIKey of tert-butyl 2-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is IIWULCRZAOQZAR-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21F4N3O7S/c1-22(2,3)37-19(31)9-12-4-7-17-16(8-12)30(11-18(35-17)20-28-29-21(32)36-20)38(33,34)13-5-6-15(24)14(10-13)23(25,26)27/h4-8,10,18H,9,11H2,1-3H3,(H,29,32)/t18-/m1/s1.

What are the key properties of tert-butyl 2-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

tert-butyl 2-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 559.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 147925765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).