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

C23H32F6N2O7S — CID 127021524

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

ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021524) has the molecular formula C23H32F6N2O7S and a molecular weight of 594.57 g/mol. Its IUPAC name is ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127021524
• Molecular Formula: C23H32F6N2O7S
• Molecular Weight: 594.57 g/mol
• Exact Mass: 594.18
• IUPAC Name: ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOC(=O)[C@]12CCCN(Cc3cccs3)C[C@H]1CN(CCOC)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H30N2O3S.2C2HF3O2/c1-3-24-18(22)19-7-5-8-20(14-17-6-4-11-25-17)12-16(19)13-21(15-19)9-10-23-2;2*3-2(4,5)1(6)7/h4,6,11,16H,3,5,7-10,12-15H2,1-2H3;2*(H,6,7)/t16-,19-;;/m0../s1
• InChIKey: OCXAKBKEVBSYSL-VBKBRSQCSA-N
• XLogP: 3.74
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.57
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 127021524) is ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) is CCOC(=O)[C@]12CCCN(Cc3cccs3)C[C@H]1CN(CCOC)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is OCXAKBKEVBSYSL-VBKBRSQCSA-N. The full InChI is InChI=1S/C19H30N2O3S.2C2HF3O2/c1-3-24-18(22)19-7-5-8-20(14-17-6-4-11-25-17)12-16(19)13-21(15-19)9-10-23-2;2*3-2(4,5)1(6)7/h4,6,11,16H,3,5,7-10,12-15H2,1-2H3;2*(H,6,7)/t16-,19-;;/m0../s1.

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

ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 594.57 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3aR,8aR)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).