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

C21H30F3N3O4 — CID 127022432

IUPAC2-[(4aR,7aS)-6-[(3,5-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)cc(CN2C[C@@H]3OCCN(CC(=O)N(C)C)[C@@H]3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O2.C2HF3O2/c1-14-7-15(2)9-16(8-14)10-21-11-17-18(12-21)24-6-5-22(17)13-19(23)20(3)4;3-2(4,5)1(6)7/h7-9,17-18H,5-6,10-13H2,1-4H3;(H,6,7)/t17-,18+;/m1./s1
InChIKeyKYKYVYFYEKILME-URBRKQAFSA-N
MW445.48 g/mol
LogP1.91
Rot. Bonds4

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

2-[(4aR,7aS)-6-[(3,5-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 127022432) has the molecular formula C21H30F3N3O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-[(4aR,7aS)-6-[(3,5-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(4aR,7aS)-6-[(3,5-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID127022432
Molecular FormulaC21H30F3N3O4
Molecular Weight445.48 g/mol
Exact Mass445.22
IUPAC Name2-[(4aR,7aS)-6-[(3,5-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)cc(CN2C[C@@H]3OCCN(CC(=O)N(C)C)[C@@H]3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O2.C2HF3O2/c1-14-7-15(2)9-16(8-14)10-21-11-17-18(12-21)24-6-5-22(17)13-19(23)20(3)4;3-2(4,5)1(6)7/h7-9,17-18H,5-6,10-13H2,1-4H3;(H,6,7)/t17-,18+;/m1./s1
InChIKeyKYKYVYFYEKILME-URBRKQAFSA-N
XLogP1.91
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4aR,7aS)-6-[(3,5-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-6-[(3,5-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(4aR,7aS)-6-[(3,5-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 127022432) is 2-[(4aR,7aS)-6-[(3,5-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(4aR,7aS)-6-[(3,5-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(4aR,7aS)-6-[(3,5-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is Cc1cc(C)cc(CN2C[C@@H]3OCCN(CC(=O)N(C)C)[C@@H]3C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4aR,7aS)-6-[(3,5-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is KYKYVYFYEKILME-URBRKQAFSA-N. The full InChI is InChI=1S/C19H29N3O2.C2HF3O2/c1-14-7-15(2)9-16(8-14)10-21-11-17-18(12-21)24-6-5-22(17)13-19(23)20(3)4;3-2(4,5)1(6)7/h7-9,17-18H,5-6,10-13H2,1-4H3;(H,6,7)/t17-,18+;/m1./s1.
What are the key properties of 2-[(4aR,7aS)-6-[(3,5-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[(4aR,7aS)-6-[(3,5-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 445.48 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-6-[(3,5-dimethylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).