(3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C21H28F6N2O7S — CID 155825804

About (3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

(3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825804) has the molecular formula C21H28F6N2O7S and a molecular weight of 566.52 g/mol. Its IUPAC name is (3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155825804
• Molecular Formula: C21H28F6N2O7S
• Molecular Weight: 566.52 g/mol
• Exact Mass: 566.15
• IUPAC Name: (3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCN1C[C@@H]2CN(Cc3cccs3)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H26N2O3S.2C2HF3O2/c1-22-8-7-19-11-14-10-18(12-15-4-2-9-23-15)6-3-5-17(14,13-19)16(20)21;2*3-2(4,5)1(6)7/h2,4,9,14H,3,5-8,10-13H2,1H3,(H,20,21);2*(H,6,7)/t14-,17-;;/m0../s1
• InChIKey: ZWYPFLKINNQEDK-YHOFXEKLSA-N
• XLogP: 3.26
• TPSA: 127.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.52
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 155825804) is (3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is COCCN1C[C@@H]2CN(Cc3cccs3)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZWYPFLKINNQEDK-YHOFXEKLSA-N. The full InChI is InChI=1S/C17H26N2O3S.2C2HF3O2/c1-22-8-7-19-11-14-10-18(12-15-4-2-9-23-15)6-3-5-17(14,13-19)16(20)21;2*3-2(4,5)1(6)7/h2,4,9,14H,3,5-8,10-13H2,1H3,(H,20,21);2*(H,6,7)/t14-,17-;;/m0../s1.

What are the key properties of (3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?

(3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 566.52 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).