(5S)-5-phenyl-2-[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]-1,3,2-dioxaborolan-4-one

C23H20BNO3 — CID 102501155

IUPAC(5S)-5-phenyl-2-[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]-1,3,2-dioxaborolan-4-one
SMILESC[C@H](/N=C/c1ccccc1B1OC(=O)[C@H](c2ccccc2)O1)c1ccccc1
InChIInChI=1S/C23H20BNO3/c1-17(18-10-4-2-5-11-18)25-16-20-14-8-9-15-21(20)24-27-22(23(26)28-24)19-12-6-3-7-13-19/h2-17,22H,1H3/b25-16+/t17-,22-/m0/s1
InChIKeyRNABUFSIAKUYCQ-XJNGEBIUSA-N
MW369.23 g/mol
LogP3.88
Rot. Bonds5

About (5S)-5-phenyl-2-[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]-1,3,2-dioxaborolan-4-one

(5S)-5-phenyl-2-[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]-1,3,2-dioxaborolan-4-one (PubChem CID 102501155) has the molecular formula C23H20BNO3 and a molecular weight of 369.23 g/mol. Its IUPAC name is (5S)-5-phenyl-2-[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]-1,3,2-dioxaborolan-4-one.

Molecular Properties

Compound Name(5S)-5-phenyl-2-[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]-1,3,2-dioxaborolan-4-one
PubChem CID102501155
Molecular FormulaC23H20BNO3
Molecular Weight369.23 g/mol
Exact Mass369.15
IUPAC Name(5S)-5-phenyl-2-[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]-1,3,2-dioxaborolan-4-one
SMILESC[C@H](/N=C/c1ccccc1B1OC(=O)[C@H](c2ccccc2)O1)c1ccccc1
InChIInChI=1S/C23H20BNO3/c1-17(18-10-4-2-5-11-18)25-16-20-14-8-9-15-21(20)24-27-22(23(26)28-24)19-12-6-3-7-13-19/h2-17,22H,1H3/b25-16+/t17-,22-/m0/s1
InChIKeyRNABUFSIAKUYCQ-XJNGEBIUSA-N
XLogP3.88
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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
methyl (4S,5R)-2-[4-fluoro-2-(1-phenylethyliminomethyl)phenyl]-5-phenyl-1,3,2-dioxaborolane-4-carboxylate
CID 25185525
2-[2-[[Tert-butyl(2-methylbutan-2-yl)amino]methyl]phenyl]-5-phenyl-1,3,2-dioxaborolan-4-one
CID 145624527
(5R)-5-phenyl-2-[2-[[(1R)-1-phenylethyl]iminomethyl]phenyl]-1,3,2-dioxaborolan-4-one
CID 56957867
1-[2-[(4R)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]-N-[(1S)-1-phenylethyl]methanimine
CID 102185869
1-[2-[(4S)-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]-N-[(1S)-1-phenylethyl]methanimine
CID 102185870
1-[2-[(4R)-4-methyl-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]-N-[(1S)-1-phenylethyl]methanimine
CID 102185871
1-[2-[(4S)-4-methyl-4-phenyl-1,3,2-dioxaborolan-2-yl]phenyl]-N-[(1S)-1-phenylethyl]methanimine
CID 102185872
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 (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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-phenyl-2-[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]-1,3,2-dioxaborolan-4-one?
The IUPAC name of (5S)-5-phenyl-2-[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]-1,3,2-dioxaborolan-4-one (CID 102501155) is (5S)-5-phenyl-2-[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]-1,3,2-dioxaborolan-4-one.
What is the SMILES notation for (5S)-5-phenyl-2-[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]-1,3,2-dioxaborolan-4-one?
The canonical SMILES for (5S)-5-phenyl-2-[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]-1,3,2-dioxaborolan-4-one is C[C@H](/N=C/c1ccccc1B1OC(=O)[C@H](c2ccccc2)O1)c1ccccc1.
What is the InChIKey of (5S)-5-phenyl-2-[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]-1,3,2-dioxaborolan-4-one?
The InChIKey is RNABUFSIAKUYCQ-XJNGEBIUSA-N. The full InChI is InChI=1S/C23H20BNO3/c1-17(18-10-4-2-5-11-18)25-16-20-14-8-9-15-21(20)24-27-22(23(26)28-24)19-12-6-3-7-13-19/h2-17,22H,1H3/b25-16+/t17-,22-/m0/s1.
What are the key properties of (5S)-5-phenyl-2-[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]-1,3,2-dioxaborolan-4-one?
(5S)-5-phenyl-2-[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]-1,3,2-dioxaborolan-4-one has a molecular weight of 369.23 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-phenyl-2-[2-[[(1S)-1-phenylethyl]iminomethyl]phenyl]-1,3,2-dioxaborolan-4-one is sourced from PubChem (CID 102501155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).