2-[(4aR,7aS)-6-cyclopropylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)

C17H27F6N3O7S — CID 155841383

About 2-[(4aR,7aS)-6-cyclopropylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)

2-[(4aR,7aS)-6-cyclopropylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155841383) has the molecular formula C17H27F6N3O7S and a molecular weight of 531.47 g/mol. Its IUPAC name is 2-[(4aR,7aS)-6-cyclopropylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(4aR,7aS)-6-cyclopropylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155841383
• Molecular Formula: C17H27F6N3O7S
• Molecular Weight: 531.47 g/mol
• Exact Mass: 531.15
• IUPAC Name: 2-[(4aR,7aS)-6-cyclopropylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCN1CCO[C@H]2CN(S(=O)(=O)C3CC3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C13H25N3O3S.2C2HF3O2/c1-14(2)5-6-15-7-8-19-13-10-16(9-12(13)15)20(17,18)11-3-4-11;2*3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3;2*(H,6,7)/t12-,13+;;/m1../s1
• InChIKey: VCJSHXWNIDRYAO-VAALMUBNSA-N
• XLogP: 0.69
• TPSA: 127.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.47
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-6-cyclopropylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(4aR,7aS)-6-cyclopropylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155841383) is 2-[(4aR,7aS)-6-cyclopropylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(4aR,7aS)-6-cyclopropylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(4aR,7aS)-6-cyclopropylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) is CN(C)CCN1CCO[C@H]2CN(S(=O)(=O)C3CC3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(4aR,7aS)-6-cyclopropylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VCJSHXWNIDRYAO-VAALMUBNSA-N. The full InChI is InChI=1S/C13H25N3O3S.2C2HF3O2/c1-14(2)5-6-15-7-8-19-13-10-16(9-12(13)15)20(17,18)11-3-4-11;2*3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3;2*(H,6,7)/t12-,13+;;/m1../s1.

What are the key properties of 2-[(4aR,7aS)-6-cyclopropylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

2-[(4aR,7aS)-6-cyclopropylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 531.47 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4aR,7aS)-6-cyclopropylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155841383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).