methyl (4S,5R)-2-[4-fluoro-2-(1-phenylethyliminomethyl)phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate

C25H23BFNO4 — CID 25185525

IUPACmethyl (4S,5R)-2-[4-fluoro-2-(1-phenylethyliminomethyl)phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
SMILESCOC(=O)[C@H]1OB(c2ccc(F)cc2/C=N/C(C)c2ccccc2)O[C@@H]1c1ccccc1
InChIInChI=1S/C25H23BFNO4/c1-17(18-9-5-3-6-10-18)28-16-20-15-21(27)13-14-22(20)26-31-23(19-11-7-4-8-12-19)24(32-26)25(29)30-2/h3-17,23-24H,1-2H3/b28-16+/t17?,23-,24+/m1/s1
InChIKeyPZWOCILXMHPGFH-GCGHTUROSA-N
MW431.27 g/mol
LogP4.03
Rot. Bonds6

About methyl (4S,5R)-2-[4-fluoro-2-(1-phenylethyliminomethyl)phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate

methyl (4S,5R)-2-[4-fluoro-2-(1-phenylethyliminomethyl)phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate (PubChem CID 25185525) has the molecular formula C25H23BFNO4 and a molecular weight of 431.27 g/mol. Its IUPAC name is methyl (4S,5R)-2-[4-fluoro-2-(1-phenylethyliminomethyl)phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-2-[4-fluoro-2-(1-phenylethyliminomethyl)phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
PubChem CID25185525
Molecular FormulaC25H23BFNO4
Molecular Weight431.27 g/mol
Exact Mass431.17
IUPAC Namemethyl (4S,5R)-2-[4-fluoro-2-(1-phenylethyliminomethyl)phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
SMILESCOC(=O)[C@H]1OB(c2ccc(F)cc2/C=N/C(C)c2ccccc2)O[C@@H]1c1ccccc1
InChIInChI=1S/C25H23BFNO4/c1-17(18-9-5-3-6-10-18)28-16-20-15-21(27)13-14-22(20)26-31-23(19-11-7-4-8-12-19)24(32-26)25(29)30-2/h3-17,23-24H,1-2H3/b28-16+/t17?,23-,24+/m1/s1
InChIKeyPZWOCILXMHPGFH-GCGHTUROSA-N
XLogP4.03
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (4S,5S)-2-[4-fluoro-2-(1-phenylethyliminomethyl)phenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 25185245
N-[1-(4-fluorophenyl)ethyl]-1-[2-[(4S)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]methanimine
CID 25185522
methyl (4S,5R)-2-[2-[1-(4-fluorophenyl)ethyliminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
CID 25185523
1-[5-fluoro-2-[(4S)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]-N-(1-phenylethyl)methanimine
CID 25185524
dimethyl (4S,5S)-2-[2-[1-(4-fluorophenyl)ethyliminomethyl]phenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 25189387
dimethyl (4S,5S)-2-[5-fluoro-2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 102037808
dimethyl (4S,5S)-2-[5-fluoro-2-[[(1R)-1-phenylethyl]iminomethyl]phenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 102037809
(5R)-5-phenyl-2-[2-[[(1R)-1-phenylethyl]iminomethyl]phenyl]-1,3,2-dioxaborolan-4-one
CID 56957867
methyl (4S,5R)-2-[2-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
CID 102279586
methyl (4S,5R)-2-[2-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
CID 102279587
methyl (4R,5S)-2-[2-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
CID 102279588
methyl (4R,5S)-2-[2-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]iminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
CID 102279589

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-2-[4-fluoro-2-(1-phenylethyliminomethyl)phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate?
The IUPAC name of methyl (4S,5R)-2-[4-fluoro-2-(1-phenylethyliminomethyl)phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate (CID 25185525) is methyl (4S,5R)-2-[4-fluoro-2-(1-phenylethyliminomethyl)phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-2-[4-fluoro-2-(1-phenylethyliminomethyl)phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-2-[4-fluoro-2-(1-phenylethyliminomethyl)phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate is COC(=O)[C@H]1OB(c2ccc(F)cc2/C=N/C(C)c2ccccc2)O[C@@H]1c1ccccc1.
What is the InChIKey of methyl (4S,5R)-2-[4-fluoro-2-(1-phenylethyliminomethyl)phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate?
The InChIKey is PZWOCILXMHPGFH-GCGHTUROSA-N. The full InChI is InChI=1S/C25H23BFNO4/c1-17(18-9-5-3-6-10-18)28-16-20-15-21(27)13-14-22(20)26-31-23(19-11-7-4-8-12-19)24(32-26)25(29)30-2/h3-17,23-24H,1-2H3/b28-16+/t17?,23-,24+/m1/s1.
What are the key properties of methyl (4S,5R)-2-[4-fluoro-2-(1-phenylethyliminomethyl)phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate?
methyl (4S,5R)-2-[4-fluoro-2-(1-phenylethyliminomethyl)phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate has a molecular weight of 431.27 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-2-[4-fluoro-2-(1-phenylethyliminomethyl)phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate is sourced from PubChem (CID 25185525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).