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

C19H28F3N3O5 — CID 127023725

IUPAC(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(oxan-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CCO[C@H]2CN(C3CCOCC3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O3.C2HF3O2/c1-12-15(13(2)23-18-12)9-19-5-8-22-17-11-20(10-16(17)19)14-3-6-21-7-4-14;3-2(4,5)1(6)7/h14,16-17H,3-11H2,1-2H3;(H,6,7)/t16-,17+;/m1./s1
InChIKeyZMXRTEWCIGJTEK-PPPUBMIESA-N
MW435.44 g/mol
LogP1.99
Rot. Bonds3

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

(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(oxan-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 127023725) has the molecular formula C19H28F3N3O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(oxan-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(oxan-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID127023725
Molecular FormulaC19H28F3N3O5
Molecular Weight435.44 g/mol
Exact Mass435.20
IUPAC Name(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(oxan-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CCO[C@H]2CN(C3CCOCC3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O3.C2HF3O2/c1-12-15(13(2)23-18-12)9-19-5-8-22-17-11-20(10-16(17)19)14-3-6-21-7-4-14;3-2(4,5)1(6)7/h14,16-17H,3-11H2,1-2H3;(H,6,7)/t16-,17+;/m1./s1
InChIKeyZMXRTEWCIGJTEK-PPPUBMIESA-N
XLogP1.99
TPSA88.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
CID 97377461
1-[(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone
CID 97377462
[(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(oxan-4-yl)methanone
CID 97377466
(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(oxan-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510705
(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 120774026
(3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021400
(3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021401
(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021429
4-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 127021517
(3aS,5S,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021566
2-[[(3S,3aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-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 127021880
(3aS,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127021927

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(oxan-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(oxan-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 127023725) is (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(oxan-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(oxan-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(oxan-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1CCO[C@H]2CN(C3CCOCC3)C[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(oxan-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is ZMXRTEWCIGJTEK-PPPUBMIESA-N. The full InChI is InChI=1S/C17H27N3O3.C2HF3O2/c1-12-15(13(2)23-18-12)9-19-5-8-22-17-11-20(10-16(17)19)14-3-6-21-7-4-14;3-2(4,5)1(6)7/h14,16-17H,3-11H2,1-2H3;(H,6,7)/t16-,17+;/m1./s1.
What are the key properties of (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(oxan-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(oxan-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 435.44 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(oxan-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).