[(3R)-4-diphenylphosphoryl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] propanoate

C25H34BO5P — CID 122375576

IUPAC[(3R)-4-diphenylphosphoryl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] propanoate
SMILESCCC(=O)OCC[C@H](CP(=O)(c1ccccc1)c1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H34BO5P/c1-6-23(27)29-18-17-20(26-30-24(2,3)25(4,5)31-26)19-32(28,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20H,6,17-19H2,1-5H3/t20-/m1/s1
InChIKeyPRUHWLHCGSTNKF-HXUWFJFHSA-N
MW456.33 g/mol
LogP4.81
Rot. Bonds9

About [(3R)-4-diphenylphosphoryl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] propanoate

[(3R)-4-diphenylphosphoryl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] propanoate (PubChem CID 122375576) has the molecular formula C25H34BO5P and a molecular weight of 456.33 g/mol. Its IUPAC name is [(3R)-4-diphenylphosphoryl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] propanoate.

Molecular Properties

Compound Name[(3R)-4-diphenylphosphoryl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] propanoate
PubChem CID122375576
Molecular FormulaC25H34BO5P
Molecular Weight456.33 g/mol
Exact Mass456.22
IUPAC Name[(3R)-4-diphenylphosphoryl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] propanoate
SMILESCCC(=O)OCC[C@H](CP(=O)(c1ccccc1)c1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H34BO5P/c1-6-23(27)29-18-17-20(26-30-24(2,3)25(4,5)31-26)19-32(28,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20H,6,17-19H2,1-5H3/t20-/m1/s1
InChIKeyPRUHWLHCGSTNKF-HXUWFJFHSA-N
XLogP4.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R)-4-diphenylphosphoryl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] propanoate with MolForge

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Related Compounds

2-[(2R)-1-diphenylphosphoryldodecan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 122375570
benzyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 164681250
benzyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanoate
CID 164681739
[(E)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl] propanoate
CID 162414035
ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpentanoate
CID 154720614
ethyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816880
[(3S)-4-[dimethyl(phenyl)silyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] 1-methylindole-2-carboxylate
CID 102227944
2-[(3R)-2-diphenylphosphorylnonan-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134952964
4-diphenylphosphoryl-3-methylbutan-2-one
CID 13202522
[(4S)-8-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl] 2-(2,4-dichlorophenoxy)acetate
CID 154585591
(2S,3S)-3-[dimethyl(phenyl)silyl]-4-diphenylphosphorylbutan-2-ol
CID 102599598
ethyl 3-(2-fluoro-6-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816967

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-diphenylphosphoryl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] propanoate?
The IUPAC name of [(3R)-4-diphenylphosphoryl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] propanoate (CID 122375576) is [(3R)-4-diphenylphosphoryl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] propanoate.
What is the SMILES notation for [(3R)-4-diphenylphosphoryl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] propanoate?
The canonical SMILES for [(3R)-4-diphenylphosphoryl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] propanoate is CCC(=O)OCC[C@H](CP(=O)(c1ccccc1)c1ccccc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [(3R)-4-diphenylphosphoryl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] propanoate?
The InChIKey is PRUHWLHCGSTNKF-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H34BO5P/c1-6-23(27)29-18-17-20(26-30-24(2,3)25(4,5)31-26)19-32(28,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20H,6,17-19H2,1-5H3/t20-/m1/s1.
What are the key properties of [(3R)-4-diphenylphosphoryl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] propanoate?
[(3R)-4-diphenylphosphoryl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] propanoate has a molecular weight of 456.33 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-diphenylphosphoryl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl] propanoate is sourced from PubChem (CID 122375576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).