3-[[(7R,8aS)-7-hydroxy-1'-(3-hydroxypropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid

C22H28F3N3O7 — CID 155979002

About 3-[[(7R,8aS)-7-hydroxy-1'-(3-hydroxypropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid

3-[[(7R,8aS)-7-hydroxy-1'-(3-hydroxypropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 155979002) has the molecular formula C22H28F3N3O7 and a molecular weight of 503.47 g/mol. Its IUPAC name is 3-[[(7R,8aS)-7-hydroxy-1'-(3-hydroxypropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[(7R,8aS)-7-hydroxy-1'-(3-hydroxypropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 155979002
• Molecular Formula: C22H28F3N3O7
• Molecular Weight: 503.47 g/mol
• Exact Mass: 503.19
• IUPAC Name: 3-[[(7R,8aS)-7-hydroxy-1'-(3-hydroxypropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)c1cccc(CN2C[C@@H]3C[C@@H](O)CN3C3(C2)CN(C(=O)CCO)C3)c1
• InChI: InChI=1S/C20H27N3O5.C2HF3O2/c24-5-4-18(26)22-12-20(13-22)11-21(9-16-7-17(25)10-23(16)20)8-14-2-1-3-15(6-14)19(27)28;3-2(4,5)1(6)7/h1-3,6,16-17,24-25H,4-5,7-13H2,(H,27,28);(H,6,7)/t16-,17+;/m0./s1
• InChIKey: MFZCETDZJCZPHC-MCJVGQIASA-N
• XLogP: 0.23
• TPSA: 141.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(7R,8aS)-7-hydroxy-1'-(3-hydroxypropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[(7R,8aS)-7-hydroxy-1'-(3-hydroxypropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 155979002) is 3-[[(7R,8aS)-7-hydroxy-1'-(3-hydroxypropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[(7R,8aS)-7-hydroxy-1'-(3-hydroxypropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[(7R,8aS)-7-hydroxy-1'-(3-hydroxypropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cccc(CN2C[C@@H]3C[C@@H](O)CN3C3(C2)CN(C(=O)CCO)C3)c1.

What is the InChIKey of 3-[[(7R,8aS)-7-hydroxy-1'-(3-hydroxypropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is MFZCETDZJCZPHC-MCJVGQIASA-N. The full InChI is InChI=1S/C20H27N3O5.C2HF3O2/c24-5-4-18(26)22-12-20(13-22)11-21(9-16-7-17(25)10-23(16)20)8-14-2-1-3-15(6-14)19(27)28;3-2(4,5)1(6)7/h1-3,6,16-17,24-25H,4-5,7-13H2,(H,27,28);(H,6,7)/t16-,17+;/m0./s1.

What are the key properties of 3-[[(7R,8aS)-7-hydroxy-1'-(3-hydroxypropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid?

3-[[(7R,8aS)-7-hydroxy-1'-(3-hydroxypropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 503.47 g/mol, XLogP of 0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(7R,8aS)-7-hydroxy-1'-(3-hydroxypropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155979002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).