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

C22H31F6N3O6S — CID 127022159

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

ethyl (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-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 127022159) has the molecular formula C22H31F6N3O6S and a molecular weight of 579.56 g/mol. Its IUPAC name is ethyl (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-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 (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-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: 127022159
• Molecular Formula: C22H31F6N3O6S
• Molecular Weight: 579.56 g/mol
• Exact Mass: 579.18
• IUPAC Name: ethyl (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-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(Cc3nccs3)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/C18H29N3O2S.2C2HF3O2/c1-4-23-17(22)18-6-5-8-20(12-16-19-7-9-24-16)10-15(18)11-21(13-18)14(2)3;2*3-2(4,5)1(6)7/h7,9,14-15H,4-6,8,10-13H2,1-3H3;2*(H,6,7)/t15-,18-;;/m0../s1
• InChIKey: RNTWRKZWVUMDFA-WQPBPYDNSA-N
• XLogP: 3.90
• TPSA: 120.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.56
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-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 (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 127022159) is ethyl (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-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 (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-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 (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-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(Cc3nccs3)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)-2-propan-2-yl-5-(1,3-thiazol-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 RNTWRKZWVUMDFA-WQPBPYDNSA-N. The full InChI is InChI=1S/C18H29N3O2S.2C2HF3O2/c1-4-23-17(22)18-6-5-8-20(12-16-19-7-9-24-16)10-15(18)11-21(13-18)14(2)3;2*3-2(4,5)1(6)7/h7,9,14-15H,4-6,8,10-13H2,1-3H3;2*(H,6,7)/t15-,18-;;/m0../s1.

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

ethyl (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-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 579.56 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3aS,8aR)-2-propan-2-yl-5-(1,3-thiazol-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 127022159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).