1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;hydrochloride

C38H44Cl4F6N6O10S2 — CID 161022753

About 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;hydrochloride

1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;hydrochloride (PubChem CID 161022753) has the molecular formula C38H44Cl4F6N6O10S2 and a molecular weight of 1064.74 g/mol. Its IUPAC name is 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;hydrochloride.

Molecular Properties

• Compound Name: 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;hydrochloride
• PubChem CID: 161022753
• Molecular Formula: C38H44Cl4F6N6O10S2
• Molecular Weight: 1064.74 g/mol
• Exact Mass: 1062.12
• IUPAC Name: 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;hydrochloride
• SMILES: CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)Cl)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3C[C@@H]4[C@@H](C3)OCCN4C(=O)C(F)(F)F)c2o1.Cl.O=C(N1CCO[C@@H]2CNC[C@H]21)C(F)(F)F
• InChI: InChI=1S/C19H21ClF3N3O5S.C11H11Cl2NO3S.C8H11F3N2O2.ClH/c1-18(2,3)16-24-11-5-4-10(20)15(14(11)31-16)32(28,29)25-8-12-13(9-25)30-7-6-26(12)17(27)19(21,22)23;1-11(2,3)10-14-7-5-4-6(12)9(8(7)17-10)18(13,15)16;9-8(10,11)7(14)13-1-2-15-6-4-12-3-5(6)13;/h4-5,12-13H,6-9H2,1-3H3;4-5H,1-3H3;5-6,12H,1-4H2;1H/t12-,13-;;5-,6-;/m1.1./s1
• InChIKey: DTOMMPHHEVFOTI-OSNYVUOGSA-N
• XLogP: 6.82
• TPSA: 194.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.74
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;hydrochloride?

The IUPAC name of 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;hydrochloride (CID 161022753) is 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;hydrochloride.

What is the SMILES notation for 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;hydrochloride?

The canonical SMILES for 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;hydrochloride is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)Cl)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3C[C@@H]4[C@@H](C3)OCCN4C(=O)C(F)(F)F)c2o1.Cl.O=C(N1CCO[C@@H]2CNC[C@H]21)C(F)(F)F.

What is the InChIKey of 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;hydrochloride?

The InChIKey is DTOMMPHHEVFOTI-OSNYVUOGSA-N. The full InChI is InChI=1S/C19H21ClF3N3O5S.C11H11Cl2NO3S.C8H11F3N2O2.ClH/c1-18(2,3)16-24-11-5-4-10(20)15(14(11)31-16)32(28,29)25-8-12-13(9-25)30-7-6-26(12)17(27)19(21,22)23;1-11(2,3)10-14-7-5-4-6(12)9(8(7)17-10)18(13,15)16;9-8(10,11)7(14)13-1-2-15-6-4-12-3-5(6)13;/h4-5,12-13H,6-9H2,1-3H3;4-5H,1-3H3;5-6,12H,1-4H2;1H/t12-,13-;;5-,6-;/m1.1./s1.

What are the key properties of 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;hydrochloride?

1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;hydrochloride has a molecular weight of 1064.74 g/mol, XLogP of 6.82, 3 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone;2-tert-butyl-6-chloro-1,3-benzoxazole-7-sulfonyl chloride;hydrochloride is sourced from PubChem (CID 161022753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).