(4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C20H27F6N3O6 — CID 127023607

About (4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023607) has the molecular formula C20H27F6N3O6 and a molecular weight of 519.44 g/mol. Its IUPAC name is (4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023607
• Molecular Formula: C20H27F6N3O6
• Molecular Weight: 519.44 g/mol
• Exact Mass: 519.18
• IUPAC Name: (4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1noc(C)c1CN1CCO[C@H]2CN(CC3CC3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H25N3O2.2C2HF3O2/c1-11-14(12(2)21-17-11)8-19-5-6-20-16-10-18(9-15(16)19)7-13-3-4-13;2*3-2(4,5)1(6)7/h13,15-16H,3-10H2,1-2H3;2*(H,6,7)/t15-,16+;;/m1../s1
• InChIKey: ATZZZWHEZPEPAJ-AFMFUHLNSA-N
• XLogP: 2.85
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.44
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 127023607) is (4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is Cc1noc(C)c1CN1CCO[C@H]2CN(CC3CC3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ATZZZWHEZPEPAJ-AFMFUHLNSA-N. The full InChI is InChI=1S/C16H25N3O2.2C2HF3O2/c1-11-14(12(2)21-17-11)8-19-5-6-20-16-10-18(9-15(16)19)7-13-3-4-13;2*3-2(4,5)1(6)7/h13,15-16H,3-10H2,1-2H3;2*(H,6,7)/t15-,16+;;/m1../s1.

What are the key properties of (4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

(4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 519.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,7aS)-6-(cyclopropylmethyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).