trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate

C22H26F3NO8 — CID 101069640

About trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate

trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate (PubChem CID 101069640) has the molecular formula C22H26F3NO8 and a molecular weight of 489.44 g/mol. Its IUPAC name is trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate.

Molecular Properties

• Compound Name: trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate
• PubChem CID: 101069640
• Molecular Formula: C22H26F3NO8
• Molecular Weight: 489.44 g/mol
• Exact Mass: 489.16
• IUPAC Name: trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate
• SMILES: C=C(C[C@](O)(C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1ccccc1)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C22H26F3NO8/c1-13(17(27)32-3)11-21(31,20(30)34-5)12-16(18(28)33-4)26(19(29)22(23,24)25)14(2)15-9-7-6-8-10-15/h6-10,14,16,31H,1,11-12H2,2-5H3/t14-,16+,21+/m1/s1
• InChIKey: WRUXFOOPLDBCBS-ZJTDPSCFSA-N
• XLogP: 2.09
• TPSA: 119.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.44
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate?

The IUPAC name of trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate (CID 101069640) is trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate.

What is the SMILES notation for trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate?

The canonical SMILES for trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate is C=C(C[C@](O)(C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1ccccc1)C(=O)OC)C(=O)OC.

What is the InChIKey of trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate?

The InChIKey is WRUXFOOPLDBCBS-ZJTDPSCFSA-N. The full InChI is InChI=1S/C22H26F3NO8/c1-13(17(27)32-3)11-21(31,20(30)34-5)12-16(18(28)33-4)26(19(29)22(23,24)25)14(2)15-9-7-6-8-10-15/h6-10,14,16,31H,1,11-12H2,2-5H3/t14-,16+,21+/m1/s1.

What are the key properties of trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate?

trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate has a molecular weight of 489.44 g/mol, XLogP of 2.09, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate is sourced from PubChem (CID 101069640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).