(4aR,7aR)-4-[(3-methylphenyl)methyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid

C16H19F3N2O4 — CID 155826241

IUPAC(4aR,7aR)-4-[(3-methylphenyl)methyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2C(=O)CO[C@@H]3CNC[C@H]32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N2O2.C2HF3O2/c1-10-3-2-4-11(5-10)8-16-12-6-15-7-13(12)18-9-14(16)17;3-2(4,5)1(6)7/h2-5,12-13,15H,6-9H2,1H3;(H,6,7)/t12-,13-;/m1./s1
InChIKeyBIJZTVSAJOLLFB-OJERSXHUSA-N
MW360.33 g/mol
LogP1.33
Rot. Bonds2

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

(4aR,7aR)-4-[(3-methylphenyl)methyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155826241) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is (4aR,7aR)-4-[(3-methylphenyl)methyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,7aR)-4-[(3-methylphenyl)methyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
PubChem CID155826241
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name(4aR,7aR)-4-[(3-methylphenyl)methyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2C(=O)CO[C@@H]3CNC[C@H]32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N2O2.C2HF3O2/c1-10-3-2-4-11(5-10)8-16-12-6-15-7-13(12)18-9-14(16)17;3-2(4,5)1(6)7/h2-5,12-13,15H,6-9H2,1H3;(H,6,7)/t12-,13-;/m1./s1
InChIKeyBIJZTVSAJOLLFB-OJERSXHUSA-N
XLogP1.33
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774942
(4aR,7aS)-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774954
(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-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,7aS)-N-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 56775288
2-[(4aR,7aS)-6-benzyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
CID 56775355
2-[(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
CID 56775363
2-[(4aR,7aS)-6-[(2-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
CID 56775364
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
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-[(3-methylphenyl)methyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,7aR)-4-[(3-methylphenyl)methyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid (CID 155826241) is (4aR,7aR)-4-[(3-methylphenyl)methyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[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]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,7aR)-4-[(3-methylphenyl)methyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid is Cc1cccc(CN2C(=O)CO[C@@H]3CNC[C@H]32)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aR)-4-[(3-methylphenyl)methyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is BIJZTVSAJOLLFB-OJERSXHUSA-N. The full InChI is InChI=1S/C14H18N2O2.C2HF3O2/c1-10-3-2-4-11(5-10)8-16-12-6-15-7-13(12)18-9-14(16)17;3-2(4,5)1(6)7/h2-5,12-13,15H,6-9H2,1H3;(H,6,7)/t12-,13-;/m1./s1.
What are the key properties of (4aR,7aR)-4-[(3-methylphenyl)methyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
(4aR,7aR)-4-[(3-methylphenyl)methyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 360.33 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-[(3-methylphenyl)methyl]-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).