[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]boronic acid;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

C32H38B2N2O12 — CID 158081530

IUPAC[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]boronic acid;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
SMILESCC1(C)OB(c2ccc(CCC(=O)ON3C(=O)CCC3=O)cc2)OC1(C)C.O=C(CCc1ccc(B(O)O)cc1)ON1C(=O)CCC1=O
InChIInChI=1S/C19H24BNO6.C13H14BNO6/c1-18(2)19(3,4)27-20(26-18)14-8-5-13(6-9-14)7-12-17(24)25-21-15(22)10-11-16(21)23;16-11-6-7-12(17)15(11)21-13(18)8-3-9-1-4-10(5-2-9)14(19)20/h5-6,8-9H,7,10-12H2,1-4H3;1-2,4-5,19-20H,3,6-8H2
InChIKeyFMZYNXOFDVQIQD-UHFFFAOYSA-N
MW664.28 g/mol
LogP0.43
Rot. Bonds10

About [4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]boronic acid;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]boronic acid;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (PubChem CID 158081530) has the molecular formula C32H38B2N2O12 and a molecular weight of 664.28 g/mol. Its IUPAC name is [4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]boronic acid;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.

Molecular Properties

Compound Name[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]boronic acid;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
PubChem CID158081530
Molecular FormulaC32H38B2N2O12
Molecular Weight664.28 g/mol
Exact Mass664.26
IUPAC Name[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]boronic acid;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
SMILESCC1(C)OB(c2ccc(CCC(=O)ON3C(=O)CCC3=O)cc2)OC1(C)C.O=C(CCc1ccc(B(O)O)cc1)ON1C(=O)CCC1=O
InChIInChI=1S/C19H24BNO6.C13H14BNO6/c1-18(2)19(3,4)27-20(26-18)14-8-5-13(6-9-14)7-12-17(24)25-21-15(22)10-11-16(21)23;16-11-6-7-12(17)15(11)21-13(18)8-3-9-1-4-10(5-2-9)14(19)20/h5-6,8-9H,7,10-12H2,1-4H3;1-2,4-5,19-20H,3,6-8H2
InChIKeyFMZYNXOFDVQIQD-UHFFFAOYSA-N
XLogP0.43
TPSA186.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.28
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]boronic acid;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate with MolForge

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Related Compounds

deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;1-hydroxypyrrolidine-2,5-dione;[4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]phenyl]boronic acid;1-pyridin-2-ylpiperazine;1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
CID 160992311
(2,5-dioxopyrrolidin-1-yl) 3-(4-methoxyphenyl)propanoate
CID 15690079
1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
CID 58677932
methyl 3-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]phenyl]propanoate
CID 155293526
1-(3-fluorophenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
CID 58677946
methyl 3-[6-oxo-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanoate
CID 69218878
2-[4-(2-chloroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176899707
(2,5-dioxopyrrolidin-1-yl) 8-oxo-10-phenyldecanoate
CID 58482193
(2,5-dioxopyrrolidin-1-yl) 3-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)propanoate
CID 158325383
cyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 66961511
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
4-(bromomethyl)-1-fluoro-2-methylbenzene;[4-[(4-fluoro-3-methylphenyl)methoxycarbonyl]phenyl]boronic acid;bis((4-fluoro-3-methylphenyl)methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 157389473

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]boronic acid;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The IUPAC name of [4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]boronic acid;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (CID 158081530) is [4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]boronic acid;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.
What is the SMILES notation for [4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]boronic acid;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The canonical SMILES for [4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]boronic acid;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is CC1(C)OB(c2ccc(CCC(=O)ON3C(=O)CCC3=O)cc2)OC1(C)C.O=C(CCc1ccc(B(O)O)cc1)ON1C(=O)CCC1=O.
What is the InChIKey of [4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]boronic acid;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The InChIKey is FMZYNXOFDVQIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BNO6.C13H14BNO6/c1-18(2)19(3,4)27-20(26-18)14-8-5-13(6-9-14)7-12-17(24)25-21-15(22)10-11-16(21)23;16-11-6-7-12(17)15(11)21-13(18)8-3-9-1-4-10(5-2-9)14(19)20/h5-6,8-9H,7,10-12H2,1-4H3;1-2,4-5,19-20H,3,6-8H2.
What are the key properties of [4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]boronic acid;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]boronic acid;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate has a molecular weight of 664.28 g/mol, XLogP of 0.43, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]boronic acid;(2,5-dioxopyrrolidin-1-yl) 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is sourced from PubChem (CID 158081530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).