ethyl (3aR,8aR)-2-ethyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid

C20H29F3N4O6 — CID 155865908

About ethyl (3aR,8aR)-2-ethyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid

ethyl (3aR,8aR)-2-ethyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 155865908) has the molecular formula C20H29F3N4O6 and a molecular weight of 478.47 g/mol. Its IUPAC name is ethyl (3aR,8aR)-2-ethyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl (3aR,8aR)-2-ethyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 155865908
• Molecular Formula: C20H29F3N4O6
• Molecular Weight: 478.47 g/mol
• Exact Mass: 478.20
• IUPAC Name: ethyl (3aR,8aR)-2-ethyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)[C@]12CCCN(C(=O)Cc3nc(C)no3)C[C@H]1CN(CC)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H28N4O4.C2HF3O2/c1-4-21-10-14-11-22(16(23)9-15-19-13(3)20-26-15)8-6-7-18(14,12-21)17(24)25-5-2;3-2(4,5)1(6)7/h14H,4-12H2,1-3H3;(H,6,7)/t14-,18+;/m1./s1
• InChIKey: HUDDFCHFLYPKLQ-CQZNTPMBSA-N
• XLogP: 1.68
• TPSA: 126.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.47
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8aR)-2-ethyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of ethyl (3aR,8aR)-2-ethyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid (CID 155865908) is ethyl (3aR,8aR)-2-ethyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for ethyl (3aR,8aR)-2-ethyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for ethyl (3aR,8aR)-2-ethyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)[C@]12CCCN(C(=O)Cc3nc(C)no3)C[C@H]1CN(CC)C2.O=C(O)C(F)(F)F.

What is the InChIKey of ethyl (3aR,8aR)-2-ethyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is HUDDFCHFLYPKLQ-CQZNTPMBSA-N. The full InChI is InChI=1S/C18H28N4O4.C2HF3O2/c1-4-21-10-14-11-22(16(23)9-15-19-13(3)20-26-15)8-6-7-18(14,12-21)17(24)25-5-2;3-2(4,5)1(6)7/h14H,4-12H2,1-3H3;(H,6,7)/t14-,18+;/m1./s1.

What are the key properties of ethyl (3aR,8aR)-2-ethyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid?

ethyl (3aR,8aR)-2-ethyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 478.47 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3aR,8aR)-2-ethyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).