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

C21H29F3N4O5 — CID 155824585

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

ethyl (3aR,8aR)-2-propan-2-yl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 155824585) has the molecular formula C21H29F3N4O5 and a molecular weight of 474.48 g/mol. Its IUPAC name is ethyl (3aR,8aR)-2-propan-2-yl-5-(pyrazine-2-carbonyl)-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-propan-2-yl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 155824585
• Molecular Formula: C21H29F3N4O5
• Molecular Weight: 474.48 g/mol
• Exact Mass: 474.21
• IUPAC Name: ethyl (3aR,8aR)-2-propan-2-yl-5-(pyrazine-2-carbonyl)-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)c3cnccn3)C[C@H]1CN(C(C)C)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H28N4O3.C2HF3O2/c1-4-26-18(25)19-6-5-9-22(17(24)16-10-20-7-8-21-16)11-15(19)12-23(13-19)14(2)3;3-2(4,5)1(6)7/h7-8,10,14-15H,4-6,9,11-13H2,1-3H3;(H,6,7)/t15-,19-;/m0./s1
• InChIKey: CHFVXPRXEDRKSP-GIDGLZBFSA-N
• XLogP: 2.24
• TPSA: 112.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.48
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8aR)-2-propan-2-yl-5-(pyrazine-2-carbonyl)-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-propan-2-yl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid (CID 155824585) is ethyl (3aR,8aR)-2-propan-2-yl-5-(pyrazine-2-carbonyl)-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-propan-2-yl-5-(pyrazine-2-carbonyl)-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-propan-2-yl-5-(pyrazine-2-carbonyl)-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)c3cnccn3)C[C@H]1CN(C(C)C)C2.O=C(O)C(F)(F)F.

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

The InChIKey is CHFVXPRXEDRKSP-GIDGLZBFSA-N. The full InChI is InChI=1S/C19H28N4O3.C2HF3O2/c1-4-26-18(25)19-6-5-9-22(17(24)16-10-20-7-8-21-16)11-15(19)12-23(13-19)14(2)3;3-2(4,5)1(6)7/h7-8,10,14-15H,4-6,9,11-13H2,1-3H3;(H,6,7)/t15-,19-;/m0./s1.

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

ethyl (3aR,8aR)-2-propan-2-yl-5-(pyrazine-2-carbonyl)-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 474.48 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3aR,8aR)-2-propan-2-yl-5-(pyrazine-2-carbonyl)-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 155824585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).