tert-butyl 2-[(2R)-2-[(1-cyanocyclopropyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C26H27F3N2O5S — CID 157104734

About tert-butyl 2-[(2R)-2-[(1-cyanocyclopropyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

tert-butyl 2-[(2R)-2-[(1-cyanocyclopropyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 157104734) has the molecular formula C26H27F3N2O5S and a molecular weight of 536.57 g/mol. Its IUPAC name is tert-butyl 2-[(2R)-2-[(1-cyanocyclopropyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2R)-2-[(1-cyanocyclopropyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 157104734
• Molecular Formula: C26H27F3N2O5S
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.16
• IUPAC Name: tert-butyl 2-[(2R)-2-[(1-cyanocyclopropyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: CC(C)(C)OC(=O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@@H](CC1(C#N)CC1)O2
• InChI: InChI=1S/C26H27F3N2O5S/c1-24(2,3)36-23(32)12-17-7-8-22-21(11-17)31(15-19(35-22)14-25(16-30)9-10-25)37(33,34)20-6-4-5-18(13-20)26(27,28)29/h4-8,11,13,19H,9-10,12,14-15H2,1-3H3/t19-/m1/s1
• InChIKey: XCRLAHYVGIMCPA-LJQANCHMSA-N
• XLogP: 5.24
• TPSA: 96.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[(2R)-2-[(1-cyanocyclopropyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 157104734) is tert-butyl 2-[(2R)-2-[(1-cyanocyclopropyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

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

The canonical SMILES for tert-butyl 2-[(2R)-2-[(1-cyanocyclopropyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CC(C)(C)OC(=O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@@H](CC1(C#N)CC1)O2.

What is the InChIKey of tert-butyl 2-[(2R)-2-[(1-cyanocyclopropyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is XCRLAHYVGIMCPA-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27F3N2O5S/c1-24(2,3)36-23(32)12-17-7-8-22-21(11-17)31(15-19(35-22)14-25(16-30)9-10-25)37(33,34)20-6-4-5-18(13-20)26(27,28)29/h4-8,11,13,19H,9-10,12,14-15H2,1-3H3/t19-/m1/s1.

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

tert-butyl 2-[(2R)-2-[(1-cyanocyclopropyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 536.57 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2R)-2-[(1-cyanocyclopropyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 157104734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).