3-[5-tert-butyl-4,6-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide

C19H22F3N3O5 — CID 3796899

About 3-[5-tert-butyl-4,6-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide

3-[5-tert-butyl-4,6-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide (PubChem CID 3796899) has the molecular formula C19H22F3N3O5 and a molecular weight of 429.40 g/mol. Its IUPAC name is 3-[5-tert-butyl-4,6-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[5-tert-butyl-4,6-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide
• PubChem CID: 3796899
• Molecular Formula: C19H22F3N3O5
• Molecular Weight: 429.40 g/mol
• Exact Mass: 429.15
• IUPAC Name: 3-[5-tert-butyl-4,6-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide
• SMILES: CC(C)(C)N1C(=O)C2ON(CCC(N)=O)C(c3ccc(OC(F)(F)F)cc3)C2C1=O
• InChI: InChI=1S/C19H22F3N3O5/c1-18(2,3)25-16(27)13-14(10-4-6-11(7-5-10)29-19(20,21)22)24(9-8-12(23)26)30-15(13)17(25)28/h4-7,13-15H,8-9H2,1-3H3,(H2,23,26)
• InChIKey: UFQMTNZRMJYXPY-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 102.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.40
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-tert-butyl-4,6-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide?

The IUPAC name of 3-[5-tert-butyl-4,6-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide (CID 3796899) is 3-[5-tert-butyl-4,6-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide.

What is the SMILES notation for 3-[5-tert-butyl-4,6-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide?

The canonical SMILES for 3-[5-tert-butyl-4,6-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide is CC(C)(C)N1C(=O)C2ON(CCC(N)=O)C(c3ccc(OC(F)(F)F)cc3)C2C1=O.

What is the InChIKey of 3-[5-tert-butyl-4,6-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide?

The InChIKey is UFQMTNZRMJYXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O5/c1-18(2,3)25-16(27)13-14(10-4-6-11(7-5-10)29-19(20,21)22)24(9-8-12(23)26)30-15(13)17(25)28/h4-7,13-15H,8-9H2,1-3H3,(H2,23,26).

What are the key properties of 3-[5-tert-butyl-4,6-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide?

3-[5-tert-butyl-4,6-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide has a molecular weight of 429.40 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-tert-butyl-4,6-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]propanamide is sourced from PubChem (CID 3796899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).