methyl 4-[(3aS,6aS)-2-ethyl-3a-(methylcarbamoyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid

C22H34F3N3O6 — CID 155851696

About methyl 4-[(3aS,6aS)-2-ethyl-3a-(methylcarbamoyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid

methyl 4-[(3aS,6aS)-2-ethyl-3a-(methylcarbamoyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid (PubChem CID 155851696) has the molecular formula C22H34F3N3O6 and a molecular weight of 493.52 g/mol. Its IUPAC name is methyl 4-[(3aS,6aS)-2-ethyl-3a-(methylcarbamoyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 4-[(3aS,6aS)-2-ethyl-3a-(methylcarbamoyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 155851696
• Molecular Formula: C22H34F3N3O6
• Molecular Weight: 493.52 g/mol
• Exact Mass: 493.24
• IUPAC Name: methyl 4-[(3aS,6aS)-2-ethyl-3a-(methylcarbamoyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid
• SMILES: CCN1C[C@H]2C3(CCN(C(=O)CCC(=O)OC)CC3)CC[C@@]2(C(=O)NC)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H33N3O4.C2HF3O2/c1-4-22-13-15-19(7-8-20(15,14-22)18(26)21-2)9-11-23(12-10-19)16(24)5-6-17(25)27-3;3-2(4,5)1(6)7/h15H,4-14H2,1-3H3,(H,21,26);(H,6,7)/t15-,20+;/m0./s1
• InChIKey: IDLQESRYCUJOIH-ICCPGPOKSA-N
• XLogP: 1.66
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aS,6aS)-2-ethyl-3a-(methylcarbamoyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 4-[(3aS,6aS)-2-ethyl-3a-(methylcarbamoyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid (CID 155851696) is methyl 4-[(3aS,6aS)-2-ethyl-3a-(methylcarbamoyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 4-[(3aS,6aS)-2-ethyl-3a-(methylcarbamoyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 4-[(3aS,6aS)-2-ethyl-3a-(methylcarbamoyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid is CCN1C[C@H]2C3(CCN(C(=O)CCC(=O)OC)CC3)CC[C@@]2(C(=O)NC)C1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 4-[(3aS,6aS)-2-ethyl-3a-(methylcarbamoyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid?

The InChIKey is IDLQESRYCUJOIH-ICCPGPOKSA-N. The full InChI is InChI=1S/C20H33N3O4.C2HF3O2/c1-4-22-13-15-19(7-8-20(15,14-22)18(26)21-2)9-11-23(12-10-19)16(24)5-6-17(25)27-3;3-2(4,5)1(6)7/h15H,4-14H2,1-3H3,(H,21,26);(H,6,7)/t15-,20+;/m0./s1.

What are the key properties of methyl 4-[(3aS,6aS)-2-ethyl-3a-(methylcarbamoyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid?

methyl 4-[(3aS,6aS)-2-ethyl-3a-(methylcarbamoyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 493.52 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3aS,6aS)-2-ethyl-3a-(methylcarbamoyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).