(3aR,6aS)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid

C24H33F3N4O5 — CID 155864867

About (3aR,6aS)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155864867) has the molecular formula C24H33F3N4O5 and a molecular weight of 514.55 g/mol. Its IUPAC name is (3aR,6aS)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aR,6aS)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155864867
• Molecular Formula: C24H33F3N4O5
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.24
• IUPAC Name: (3aR,6aS)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
• SMILES: CCCC(C)N1C[C@H]2C(=O)NC3(CCN(C(=O)c4cc(C5CC5)on4)CC3)[C@H]2C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H32N4O3.C2HF3O2/c1-3-4-14(2)26-12-16-17(13-26)22(23-20(16)27)7-9-25(10-8-22)21(28)18-11-19(29-24-18)15-5-6-15;3-2(4,5)1(6)7/h11,14-17H,3-10,12-13H2,1-2H3,(H,23,27);(H,6,7)/t14?,16-,17+;/m1./s1
• InChIKey: AMYPFEAZWCVCNQ-HKTRALOESA-N
• XLogP: 3.03
• TPSA: 115.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (3aR,6aS)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid (CID 155864867) is (3aR,6aS)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3aR,6aS)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3aR,6aS)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid is CCCC(C)N1C[C@H]2C(=O)NC3(CCN(C(=O)c4cc(C5CC5)on4)CC3)[C@H]2C1.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,6aS)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is AMYPFEAZWCVCNQ-HKTRALOESA-N. The full InChI is InChI=1S/C22H32N4O3.C2HF3O2/c1-3-4-14(2)26-12-16-17(13-26)22(23-20(16)27)7-9-25(10-8-22)21(28)18-11-19(29-24-18)15-5-6-15;3-2(4,5)1(6)7/h11,14-17H,3-10,12-13H2,1-2H3,(H,23,27);(H,6,7)/t14?,16-,17+;/m1./s1.

What are the key properties of (3aR,6aS)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?

(3aR,6aS)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 514.55 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).