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

C20H27F6N3O7S — CID 155830852

About (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-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-(1,3-thiazol-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 155830852) has the molecular formula C20H27F6N3O7S and a molecular weight of 567.51 g/mol. Its IUPAC name is (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-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-(1,3-thiazol-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: 155830852
• Molecular Formula: C20H27F6N3O7S
• Molecular Weight: 567.51 g/mol
• Exact Mass: 567.15
• IUPAC Name: (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-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(Cc3nccs3)CCC[C@]2(C(=O)O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H25N3O3S.2C2HF3O2/c1-22-7-6-19-10-13-9-18(11-14-17-4-8-23-14)5-2-3-16(13,12-19)15(20)21;2*3-2(4,5)1(6)7/h4,8,13H,2-3,5-7,9-12H2,1H3,(H,20,21);2*(H,6,7)/t13-,16-;;/m0../s1
• InChIKey: CROHWFBKNWLLDY-SYQYBFJOSA-N
• XLogP: 2.65
• TPSA: 140.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.51
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-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-(1,3-thiazol-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 155830852) is (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-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-(1,3-thiazol-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-(1,3-thiazol-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(Cc3nccs3)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-(1,3-thiazol-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 CROHWFBKNWLLDY-SYQYBFJOSA-N. The full InChI is InChI=1S/C16H25N3O3S.2C2HF3O2/c1-22-7-6-19-10-13-9-18(11-14-17-4-8-23-14)5-2-3-16(13,12-19)15(20)21;2*3-2(4,5)1(6)7/h4,8,13H,2-3,5-7,9-12H2,1H3,(H,20,21);2*(H,6,7)/t13-,16-;;/m0../s1.

What are the key properties of (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-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-(1,3-thiazol-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 567.51 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,8aR)-2-(2-methoxyethyl)-5-(1,3-thiazol-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 155830852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).