2-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-6-amino-3-chlorophenol;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

C31H37Cl2F3N6O9S2 — CID 159641390

About 2-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-6-amino-3-chlorophenol;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-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-6-amino-3-chlorophenol;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 (PubChem CID 159641390) has the molecular formula C31H37Cl2F3N6O9S2 and a molecular weight of 829.70 g/mol. Its IUPAC name is 2-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-6-amino-3-chlorophenol;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.

Molecular Properties

• Compound Name: 2-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-6-amino-3-chlorophenol;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
• PubChem CID: 159641390
• Molecular Formula: C31H37Cl2F3N6O9S2
• Molecular Weight: 829.70 g/mol
• Exact Mass: 828.14
• IUPAC Name: 2-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-6-amino-3-chlorophenol;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
• SMILES: CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3C[C@@H]4[C@@H](C3)OCCN4C(=O)C(F)(F)F)c2o1.Nc1ccc(Cl)c(S(=O)(=O)N2C[C@H]3NCCO[C@@H]3C2)c1O
• InChI: InChI=1S/C19H21ClF3N3O5S.C12H16ClN3O4S/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;13-7-1-2-8(14)11(17)12(7)21(18,19)16-5-9-10(6-16)20-4-3-15-9/h4-5,12-13H,6-9H2,1-3H3;1-2,9-10,15,17H,3-6,14H2/t12-,13-;9-,10-/m11/s1
• InChIKey: MQJZFGPLRNCALQ-BZIUPQGOSA-N
• XLogP: 2.93
• TPSA: 197.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.70
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-6-amino-3-chlorophenol;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?

The IUPAC name of 2-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-6-amino-3-chlorophenol;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 (CID 159641390) is 2-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-6-amino-3-chlorophenol;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.

What is the SMILES notation for 2-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-6-amino-3-chlorophenol;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?

The canonical SMILES for 2-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-6-amino-3-chlorophenol;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 is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3C[C@@H]4[C@@H](C3)OCCN4C(=O)C(F)(F)F)c2o1.Nc1ccc(Cl)c(S(=O)(=O)N2C[C@H]3NCCO[C@@H]3C2)c1O.

What is the InChIKey of 2-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-6-amino-3-chlorophenol;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?

The InChIKey is MQJZFGPLRNCALQ-BZIUPQGOSA-N. The full InChI is InChI=1S/C19H21ClF3N3O5S.C12H16ClN3O4S/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;13-7-1-2-8(14)11(17)12(7)21(18,19)16-5-9-10(6-16)20-4-3-15-9/h4-5,12-13H,6-9H2,1-3H3;1-2,9-10,15,17H,3-6,14H2/t12-,13-;9-,10-/m11/s1.

What are the key properties of 2-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-6-amino-3-chlorophenol;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-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-6-amino-3-chlorophenol;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 has a molecular weight of 829.70 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]sulfonyl]-6-amino-3-chlorophenol;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 is sourced from PubChem (CID 159641390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).