(3Z,4S)-3-benzylidene-1-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

C26H29BF3NO3 — CID 138984981

About (3Z,4S)-3-benzylidene-1-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

(3Z,4S)-3-benzylidene-1-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 138984981) has the molecular formula C26H29BF3NO3 and a molecular weight of 471.33 g/mol. Its IUPAC name is (3Z,4S)-3-benzylidene-1-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3Z,4S)-3-benzylidene-1-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
• PubChem CID: 138984981
• Molecular Formula: C26H29BF3NO3
• Molecular Weight: 471.33 g/mol
• Exact Mass: 471.22
• IUPAC Name: (3Z,4S)-3-benzylidene-1-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
• SMILES: CN1C[C@@](CB2OC(C)(C)C(C)(C)O2)(c2ccc(C(F)(F)F)cc2)/C(=C/c2ccccc2)C1=O
• InChI: InChI=1S/C26H29BF3NO3/c1-23(2)24(3,4)34-27(33-23)16-25(19-11-13-20(14-12-19)26(28,29)30)17-31(5)22(32)21(25)15-18-9-7-6-8-10-18/h6-15H,16-17H2,1-5H3/b21-15+/t25-/m0/s1
• InChIKey: PUMAKAFZYMGEDF-WZLQQZPBSA-N
• XLogP: 5.59
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.33
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,4S)-3-benzylidene-1-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?

The IUPAC name of (3Z,4S)-3-benzylidene-1-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 138984981) is (3Z,4S)-3-benzylidene-1-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

What is the SMILES notation for (3Z,4S)-3-benzylidene-1-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?

The canonical SMILES for (3Z,4S)-3-benzylidene-1-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is CN1C[C@@](CB2OC(C)(C)C(C)(C)O2)(c2ccc(C(F)(F)F)cc2)/C(=C/c2ccccc2)C1=O.

What is the InChIKey of (3Z,4S)-3-benzylidene-1-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?

The InChIKey is PUMAKAFZYMGEDF-WZLQQZPBSA-N. The full InChI is InChI=1S/C26H29BF3NO3/c1-23(2)24(3,4)34-27(33-23)16-25(19-11-13-20(14-12-19)26(28,29)30)17-31(5)22(32)21(25)15-18-9-7-6-8-10-18/h6-15H,16-17H2,1-5H3/b21-15+/t25-/m0/s1.

What are the key properties of (3Z,4S)-3-benzylidene-1-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?

(3Z,4S)-3-benzylidene-1-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 471.33 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,4S)-3-benzylidene-1-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 138984981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).