dimethyl (4S,5S)-2-[2-[1-(4-fluorophenyl)ethyliminomethyl]phenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate

C21H21BFNO6 — CID 25189387

IUPACdimethyl (4S,5S)-2-[2-[1-(4-fluorophenyl)ethyliminomethyl]phenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1OB(c2ccccc2/C=N/C(C)c2ccc(F)cc2)O[C@@H]1C(=O)OC
InChIInChI=1S/C21H21BFNO6/c1-13(14-8-10-16(23)11-9-14)24-12-15-6-4-5-7-17(15)22-29-18(20(25)27-2)19(30-22)21(26)28-3/h4-13,18-19H,1-3H3/b24-12+/t13?,18-,19-/m0/s1
InChIKeyPWKWFSHGZAKJPS-JGYSACJPSA-N
MW413.21 g/mol
LogP1.83
Rot. Bonds6

About dimethyl (4S,5S)-2-[2-[1-(4-fluorophenyl)ethyliminomethyl]phenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate

dimethyl (4S,5S)-2-[2-[1-(4-fluorophenyl)ethyliminomethyl]phenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate (PubChem CID 25189387) has the molecular formula C21H21BFNO6 and a molecular weight of 413.21 g/mol. Its IUPAC name is dimethyl (4S,5S)-2-[2-[1-(4-fluorophenyl)ethyliminomethyl]phenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,5S)-2-[2-[1-(4-fluorophenyl)ethyliminomethyl]phenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
PubChem CID25189387
Molecular FormulaC21H21BFNO6
Molecular Weight413.21 g/mol
Exact Mass413.14
IUPAC Namedimethyl (4S,5S)-2-[2-[1-(4-fluorophenyl)ethyliminomethyl]phenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1OB(c2ccccc2/C=N/C(C)c2ccc(F)cc2)O[C@@H]1C(=O)OC
InChIInChI=1S/C21H21BFNO6/c1-13(14-8-10-16(23)11-9-14)24-12-15-6-4-5-7-17(15)22-29-18(20(25)27-2)19(30-22)21(26)28-3/h4-13,18-19H,1-3H3/b24-12+/t13?,18-,19-/m0/s1
InChIKeyPWKWFSHGZAKJPS-JGYSACJPSA-N
XLogP1.83
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.21
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
methyl (4S,5R)-2-[2-[1-(4-fluorophenyl)ethyliminomethyl]phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
CID 25185523
methyl (4S,5R)-2-[4-fluoro-2-(1-phenylethyliminomethyl)phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
CID 25185525
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

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,5S)-2-[2-[1-(4-fluorophenyl)ethyliminomethyl]phenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate?
The IUPAC name of dimethyl (4S,5S)-2-[2-[1-(4-fluorophenyl)ethyliminomethyl]phenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate (CID 25189387) is dimethyl (4S,5S)-2-[2-[1-(4-fluorophenyl)ethyliminomethyl]phenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (4S,5S)-2-[2-[1-(4-fluorophenyl)ethyliminomethyl]phenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate?
The canonical SMILES for dimethyl (4S,5S)-2-[2-[1-(4-fluorophenyl)ethyliminomethyl]phenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate is COC(=O)[C@H]1OB(c2ccccc2/C=N/C(C)c2ccc(F)cc2)O[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (4S,5S)-2-[2-[1-(4-fluorophenyl)ethyliminomethyl]phenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate?
The InChIKey is PWKWFSHGZAKJPS-JGYSACJPSA-N. The full InChI is InChI=1S/C21H21BFNO6/c1-13(14-8-10-16(23)11-9-14)24-12-15-6-4-5-7-17(15)22-29-18(20(25)27-2)19(30-22)21(26)28-3/h4-13,18-19H,1-3H3/b24-12+/t13?,18-,19-/m0/s1.
What are the key properties of dimethyl (4S,5S)-2-[2-[1-(4-fluorophenyl)ethyliminomethyl]phenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate?
dimethyl (4S,5S)-2-[2-[1-(4-fluorophenyl)ethyliminomethyl]phenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate has a molecular weight of 413.21 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,5S)-2-[2-[1-(4-fluorophenyl)ethyliminomethyl]phenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate is sourced from PubChem (CID 25189387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).