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

C22H34F6N2O6 — CID 155841631

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

ethyl (3aS,8aR)-5-(cyclopropylmethyl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155841631) has the molecular formula C22H34F6N2O6 and a molecular weight of 536.51 g/mol. Its IUPAC name is ethyl (3aS,8aR)-5-(cyclopropylmethyl)-2-propan-2-yl-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 (3aS,8aR)-5-(cyclopropylmethyl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155841631
• Molecular Formula: C22H34F6N2O6
• Molecular Weight: 536.51 g/mol
• Exact Mass: 536.23
• IUPAC Name: ethyl (3aS,8aR)-5-(cyclopropylmethyl)-2-propan-2-yl-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(CC3CC3)C[C@H]1CN(C(C)C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H32N2O2.2C2HF3O2/c1-4-22-17(21)18-8-5-9-19(10-15-6-7-15)11-16(18)12-20(13-18)14(2)3;2*3-2(4,5)1(6)7/h14-16H,4-13H2,1-3H3;2*(H,6,7)/t16-,18-;;/m0../s1
• InChIKey: QGWABNASHKYRCA-RYNABIAMSA-N
• XLogP: 3.65
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,8aR)-5-(cyclopropylmethyl)-2-propan-2-yl-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 (3aS,8aR)-5-(cyclopropylmethyl)-2-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 155841631) is ethyl (3aS,8aR)-5-(cyclopropylmethyl)-2-propan-2-yl-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 (3aS,8aR)-5-(cyclopropylmethyl)-2-propan-2-yl-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 (3aS,8aR)-5-(cyclopropylmethyl)-2-propan-2-yl-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(CC3CC3)C[C@H]1CN(C(C)C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is QGWABNASHKYRCA-RYNABIAMSA-N. The full InChI is InChI=1S/C18H32N2O2.2C2HF3O2/c1-4-22-17(21)18-8-5-9-19(10-15-6-7-15)11-16(18)12-20(13-18)14(2)3;2*3-2(4,5)1(6)7/h14-16H,4-13H2,1-3H3;2*(H,6,7)/t16-,18-;;/m0../s1.

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

ethyl (3aS,8aR)-5-(cyclopropylmethyl)-2-propan-2-yl-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 536.51 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3aS,8aR)-5-(cyclopropylmethyl)-2-propan-2-yl-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 155841631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).