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

C26H29F3N2O7S — CID 160866587

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

tert-butyl 2-[(2R)-2-[2-(1,3-oxazolidin-3-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 160866587) has the molecular formula C26H29F3N2O7S and a molecular weight of 570.59 g/mol. Its IUPAC name is tert-butyl 2-[(2R)-2-[2-(1,3-oxazolidin-3-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2R)-2-[2-(1,3-oxazolidin-3-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 160866587
• Molecular Formula: C26H29F3N2O7S
• Molecular Weight: 570.59 g/mol
• Exact Mass: 570.16
• IUPAC Name: tert-butyl 2-[(2R)-2-[2-(1,3-oxazolidin-3-yl)-2-oxoethyl]-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](CC(=O)N1CCOC1)O2
• InChI: InChI=1S/C26H29F3N2O7S/c1-25(2,3)38-24(33)12-17-7-8-22-21(11-17)31(15-19(37-22)14-23(32)30-9-10-36-16-30)39(34,35)20-6-4-5-18(13-20)26(27,28)29/h4-8,11,13,19H,9-10,12,14-16H2,1-3H3/t19-/m1/s1
• InChIKey: SLEQZBZRWWMXEX-LJQANCHMSA-N
• XLogP: 3.75
• TPSA: 102.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.59
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[(2R)-2-[2-(1,3-oxazolidin-3-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 160866587) is tert-butyl 2-[(2R)-2-[2-(1,3-oxazolidin-3-yl)-2-oxoethyl]-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-[2-(1,3-oxazolidin-3-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for tert-butyl 2-[(2R)-2-[2-(1,3-oxazolidin-3-yl)-2-oxoethyl]-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](CC(=O)N1CCOC1)O2.

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

The InChIKey is SLEQZBZRWWMXEX-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29F3N2O7S/c1-25(2,3)38-24(33)12-17-7-8-22-21(11-17)31(15-19(37-22)14-23(32)30-9-10-36-16-30)39(34,35)20-6-4-5-18(13-20)26(27,28)29/h4-8,11,13,19H,9-10,12,14-16H2,1-3H3/t19-/m1/s1.

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

tert-butyl 2-[(2R)-2-[2-(1,3-oxazolidin-3-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 570.59 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2R)-2-[2-(1,3-oxazolidin-3-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 160866587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).