(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid

C21H27F3N2O5 — CID 127023476

IUPAC(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2C(=O)CO[C@@H]3CN(C4CCOCC4)C[C@H]32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O3.C2HF3O2/c1-14-3-2-4-15(9-14)10-21-17-11-20(16-5-7-23-8-6-16)12-18(17)24-13-19(21)22;3-2(4,5)1(6)7/h2-4,9,16-18H,5-8,10-13H2,1H3;(H,6,7)/t17-,18-;/m1./s1
InChIKeyOGCQPFXLNGFJCL-JAXOOIEVSA-N
MW444.45 g/mol
LogP2.22
Rot. Bonds3

About (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid

(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 127023476) has the molecular formula C21H27F3N2O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
PubChem CID127023476
Molecular FormulaC21H27F3N2O5
Molecular Weight444.45 g/mol
Exact Mass444.19
IUPAC Name(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2C(=O)CO[C@@H]3CN(C4CCOCC4)C[C@H]32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O3.C2HF3O2/c1-14-3-2-4-15(9-14)10-21-17-11-20(16-5-7-23-8-6-16)12-18(17)24-13-19(21)22;3-2(4,5)1(6)7/h2-4,9,16-18H,5-8,10-13H2,1H3;(H,6,7)/t17-,18-;/m1./s1
InChIKeyOGCQPFXLNGFJCL-JAXOOIEVSA-N
XLogP2.22
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid with MolForge

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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)-4-benzyl-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774992
(4aR,7aS)-6-cyclobutyl-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775048
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775051
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775059
(4aR,7aS)-6-benzyl-4-[[3-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775129
4-[(4aR,7aS)-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-oxobutanoic acid
CID 56775285
(4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402751
(4aR,7aR)-6-(2-hydroxyethyl)-4-[(3-methylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508906
(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508911
(4aS,7aS)-6-[(2,3-difluorophenyl)methyl]-4-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139934
(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-benzyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774994

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid (CID 127023476) is (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid is Cc1cccc(CN2C(=O)CO[C@@H]3CN(C4CCOCC4)C[C@H]32)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is OGCQPFXLNGFJCL-JAXOOIEVSA-N. The full InChI is InChI=1S/C19H26N2O3.C2HF3O2/c1-14-3-2-4-15(9-14)10-21-17-11-20(16-5-7-23-8-6-16)12-18(17)24-13-19(21)22;3-2(4,5)1(6)7/h2-4,9,16-18H,5-8,10-13H2,1H3;(H,6,7)/t17-,18-;/m1./s1.
What are the key properties of (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 444.45 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-[(3-methylphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).