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

C20H28F3N3O4 — CID 127022613

IUPAC2-[(4aR,7aS)-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2C[C@@H]3OCCN(CC(=O)N(C)C)[C@@H]3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.C2HF3O2/c1-14-5-4-6-15(9-14)10-20-11-16-17(12-20)23-8-7-21(16)13-18(22)19(2)3;3-2(4,5)1(6)7/h4-6,9,16-17H,7-8,10-13H2,1-3H3;(H,6,7)/t16-,17+;/m1./s1
InChIKeyGSLHRVVNKLTHSZ-PPPUBMIESA-N
MW431.46 g/mol
LogP1.60
Rot. Bonds4

About 2-[(4aR,7aS)-6-[(3-methylphenyl)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-methylphenyl)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 127022613) has the molecular formula C20H28F3N3O4 and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-[(4aR,7aS)-6-[(3-methylphenyl)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-methylphenyl)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 CID127022613
Molecular FormulaC20H28F3N3O4
Molecular Weight431.46 g/mol
Exact Mass431.20
IUPAC Name2-[(4aR,7aS)-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2C[C@@H]3OCCN(CC(=O)N(C)C)[C@@H]3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.C2HF3O2/c1-14-5-4-6-15(9-14)10-20-11-16-17(12-20)23-8-7-21(16)13-18(22)19(2)3;3-2(4,5)1(6)7/h4-6,9,16-17H,7-8,10-13H2,1-3H3;(H,6,7)/t16-,17+;/m1./s1
InChIKeyGSLHRVVNKLTHSZ-PPPUBMIESA-N
XLogP1.60
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 127022005
(4aR,7aS)-6-benzyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775129
2-[(4aR,7aS)-3-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
CID 56775377
3-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 84597077
(4aR,7aR)-6-(2-hydroxyethyl)-4-[(3-methylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508906
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
CID 97510568
2-[(4aR,7aS)-6-[(3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide
CID 97510575
2-[(4aR,7aS)-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide
CID 97510576
2-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-N-methylacetamide
CID 71970277
(4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxolan-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127021296
2-[[(3S,3aS,7aR)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127021738
(4aR,7aR)-6-(2-hydroxyethyl)-4-[(3-methylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127022430

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-6-[(3-methylphenyl)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-methylphenyl)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 127022613) is 2-[(4aR,7aS)-6-[(3-methylphenyl)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-methylphenyl)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-methylphenyl)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 Cc1cccc(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-methylphenyl)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 GSLHRVVNKLTHSZ-PPPUBMIESA-N. The full InChI is InChI=1S/C18H27N3O2.C2HF3O2/c1-14-5-4-6-15(9-14)10-20-11-16-17(12-20)23-8-7-21(16)13-18(22)19(2)3;3-2(4,5)1(6)7/h4-6,9,16-17H,7-8,10-13H2,1-3H3;(H,6,7)/t16-,17+;/m1./s1.
What are the key properties of 2-[(4aR,7aS)-6-[(3-methylphenyl)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-methylphenyl)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 431.46 g/mol, XLogP of 1.60, 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-methylphenyl)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 127022613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).