ethyl (3aR,8aR)-2-(2-methylpropyl)-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)

C24H34F6N2O6S — CID 127021842

About ethyl (3aR,8aR)-2-(2-methylpropyl)-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-methylpropyl)-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 127021842) has the molecular formula C24H34F6N2O6S and a molecular weight of 592.60 g/mol. Its IUPAC name is ethyl (3aR,8aR)-2-(2-methylpropyl)-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-methylpropyl)-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: 127021842
• Molecular Formula: C24H34F6N2O6S
• Molecular Weight: 592.60 g/mol
• Exact Mass: 592.20
• IUPAC Name: ethyl (3aR,8aR)-2-(2-methylpropyl)-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(CC(C)C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H32N2O2S.2C2HF3O2/c1-4-24-19(23)20-8-6-9-21(14-18-7-5-10-25-18)12-17(20)13-22(15-20)11-16(2)3;2*3-2(4,5)1(6)7/h5,7,10,16-17H,4,6,8-9,11-15H2,1-3H3;2*(H,6,7)/t17-,20-;;/m0../s1
• InChIKey: WKZDYSUKKIJSMA-WTBXDHLESA-N
• XLogP: 4.75
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8aR)-2-(2-methylpropyl)-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-methylpropyl)-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 127021842) is ethyl (3aR,8aR)-2-(2-methylpropyl)-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-methylpropyl)-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-methylpropyl)-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(CC(C)C)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-methylpropyl)-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 WKZDYSUKKIJSMA-WTBXDHLESA-N. The full InChI is InChI=1S/C20H32N2O2S.2C2HF3O2/c1-4-24-19(23)20-8-6-9-21(14-18-7-5-10-25-18)12-17(20)13-22(15-20)11-16(2)3;2*3-2(4,5)1(6)7/h5,7,10,16-17H,4,6,8-9,11-15H2,1-3H3;2*(H,6,7)/t17-,20-;;/m0../s1.

What are the key properties of ethyl (3aR,8aR)-2-(2-methylpropyl)-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-methylpropyl)-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 592.60 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3aR,8aR)-2-(2-methylpropyl)-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 127021842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).