(4aR,7aR)-4-(2-methylpropyl)-6-(3,3,3-trifluoropropanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C13H19F3N2O3 — CID 97409900

IUPAC(4aR,7aR)-4-(2-methylpropyl)-6-(3,3,3-trifluoropropanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(C)CN1C(=O)CO[C@@H]2CN(C(=O)CC(F)(F)F)C[C@H]21
InChIInChI=1S/C13H19F3N2O3/c1-8(2)4-18-9-5-17(11(19)3-13(14,15)16)6-10(9)21-7-12(18)20/h8-10H,3-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyNBZCRZGJTFXQLV-NXEZZACHSA-N
MW308.30 g/mol
LogP1.03
Rot. Bonds3

About (4aR,7aR)-4-(2-methylpropyl)-6-(3,3,3-trifluoropropanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aR)-4-(2-methylpropyl)-6-(3,3,3-trifluoropropanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 97409900) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is (4aR,7aR)-4-(2-methylpropyl)-6-(3,3,3-trifluoropropanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-4-(2-methylpropyl)-6-(3,3,3-trifluoropropanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID97409900
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name(4aR,7aR)-4-(2-methylpropyl)-6-(3,3,3-trifluoropropanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(C)CN1C(=O)CO[C@@H]2CN(C(=O)CC(F)(F)F)C[C@H]21
InChIInChI=1S/C13H19F3N2O3/c1-8(2)4-18-9-5-17(11(19)3-13(14,15)16)6-10(9)21-7-12(18)20/h8-10H,3-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyNBZCRZGJTFXQLV-NXEZZACHSA-N
XLogP1.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,7aR)-4-(2-methylpropyl)-6-(3,3,3-trifluoropropanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-(2-methylpropyl)-6-(3,3,3-trifluoropropanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aR)-4-(2-methylpropyl)-6-(3,3,3-trifluoropropanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 97409900) is (4aR,7aR)-4-(2-methylpropyl)-6-(3,3,3-trifluoropropanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-4-(2-methylpropyl)-6-(3,3,3-trifluoropropanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-4-(2-methylpropyl)-6-(3,3,3-trifluoropropanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CC(C)CN1C(=O)CO[C@@H]2CN(C(=O)CC(F)(F)F)C[C@H]21.
What is the InChIKey of (4aR,7aR)-4-(2-methylpropyl)-6-(3,3,3-trifluoropropanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is NBZCRZGJTFXQLV-NXEZZACHSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c1-8(2)4-18-9-5-17(11(19)3-13(14,15)16)6-10(9)21-7-12(18)20/h8-10H,3-7H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of (4aR,7aR)-4-(2-methylpropyl)-6-(3,3,3-trifluoropropanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-4-(2-methylpropyl)-6-(3,3,3-trifluoropropanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 308.30 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-(2-methylpropyl)-6-(3,3,3-trifluoropropanoyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 97409900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).