[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C24H32F3N5O4 — CID 155802888

About [3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 155802888) has the molecular formula C24H32F3N5O4 and a molecular weight of 511.55 g/mol. Its IUPAC name is [3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: [3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• PubChem CID: 155802888
• Molecular Formula: C24H32F3N5O4
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.24
• IUPAC Name: [3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• SMILES: COC(c1cccc(COC(=O)N2C[C@@H]3CN(C(=O)C4CCC5NNNC5C4)C[C@@H]3C2)c1)C(F)(F)F
• InChI: InChI=1S/C24H32F3N5O4/c1-35-21(24(25,26)27)15-4-2-3-14(7-15)13-36-23(34)32-11-17-9-31(10-18(17)12-32)22(33)16-5-6-19-20(8-16)29-30-28-19/h2-4,7,16-21,28-30H,5-6,8-13H2,1H3/t16?,17-,18+,19?,20?,21?
• InChIKey: KEQBSEUMXOXDFQ-QEOAPFKGSA-N
• XLogP: 2.11
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The IUPAC name of [3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 155802888) is [3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

What is the SMILES notation for [3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The canonical SMILES for [3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is COC(c1cccc(COC(=O)N2C[C@@H]3CN(C(=O)C4CCC5NNNC5C4)C[C@@H]3C2)c1)C(F)(F)F.

What is the InChIKey of [3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The InChIKey is KEQBSEUMXOXDFQ-QEOAPFKGSA-N. The full InChI is InChI=1S/C24H32F3N5O4/c1-35-21(24(25,26)27)15-4-2-3-14(7-15)13-36-23(34)32-11-17-9-31(10-18(17)12-32)22(33)16-5-6-19-20(8-16)29-30-28-19/h2-4,7,16-21,28-30H,5-6,8-13H2,1H3/t16?,17-,18+,19?,20?,21?.

What are the key properties of [3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 511.55 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 155802888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).