(3S,3aS,6aS)-2-methyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C7H7F3N2O3 — CID 124849260

IUPAC(3S,3aS,6aS)-2-methyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCN1O[C@@H]2C(=O)NC(=O)[C@H]2[C@H]1C(F)(F)F
InChIInChI=1S/C7H7F3N2O3/c1-12-4(7(8,9)10)2-3(15-12)6(14)11-5(2)13/h2-4H,1H3,(H,11,13,14)/t2-,3+,4+/m1/s1
InChIKeyOIJUKZKQXHQRPE-UZBSEBFBSA-N
MW224.14 g/mol
LogP-0.56
Rot. Bonds

About (3S,3aS,6aS)-2-methyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aS)-2-methyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 124849260) has the molecular formula C7H7F3N2O3 and a molecular weight of 224.14 g/mol. Its IUPAC name is (3S,3aS,6aS)-2-methyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aS)-2-methyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID124849260
Molecular FormulaC7H7F3N2O3
Molecular Weight224.14 g/mol
Exact Mass224.04
IUPAC Name(3S,3aS,6aS)-2-methyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCN1O[C@@H]2C(=O)NC(=O)[C@H]2[C@H]1C(F)(F)F
InChIInChI=1S/C7H7F3N2O3/c1-12-4(7(8,9)10)2-3(15-12)6(14)11-5(2)13/h2-4H,1H3,(H,11,13,14)/t2-,3+,4+/m1/s1
InChIKeyOIJUKZKQXHQRPE-UZBSEBFBSA-N
XLogP-0.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-2-methyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aS)-2-methyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 124849260) is (3S,3aS,6aS)-2-methyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aS)-2-methyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aS)-2-methyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CN1O[C@@H]2C(=O)NC(=O)[C@H]2[C@H]1C(F)(F)F.
What is the InChIKey of (3S,3aS,6aS)-2-methyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is OIJUKZKQXHQRPE-UZBSEBFBSA-N. The full InChI is InChI=1S/C7H7F3N2O3/c1-12-4(7(8,9)10)2-3(15-12)6(14)11-5(2)13/h2-4H,1H3,(H,11,13,14)/t2-,3+,4+/m1/s1.
What are the key properties of (3S,3aS,6aS)-2-methyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aS)-2-methyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 224.14 g/mol, XLogP of -0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-2-methyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 124849260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).