[4-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl 2-methylpropanoate

C17H17BO4 — CID 67991281

IUPAC[4-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccc(B2Oc3ccccc3O2)cc1
InChIInChI=1S/C17H17BO4/c1-12(2)17(19)20-11-13-7-9-14(10-8-13)18-21-15-5-3-4-6-16(15)22-18/h3-10,12H,11H2,1-2H3
InChIKeySQVWIVPGVMBQDM-UHFFFAOYSA-N
MW296.13 g/mol
LogP2.55
Rot. Bonds4

About [4-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl 2-methylpropanoate

[4-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl 2-methylpropanoate (PubChem CID 67991281) has the molecular formula C17H17BO4 and a molecular weight of 296.13 g/mol. Its IUPAC name is [4-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl 2-methylpropanoate
PubChem CID67991281
Molecular FormulaC17H17BO4
Molecular Weight296.13 g/mol
Exact Mass296.12
IUPAC Name[4-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccc(B2Oc3ccccc3O2)cc1
InChIInChI=1S/C17H17BO4/c1-12(2)17(19)20-11-13-7-9-14(10-8-13)18-21-15-5-3-4-6-16(15)22-18/h3-10,12H,11H2,1-2H3
InChIKeySQVWIVPGVMBQDM-UHFFFAOYSA-N
XLogP2.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(aminomethyl)phenyl]methyl 2-methylpropanoate
CID 166101467
(4-propan-2-ylphenyl)methyl 2-methylpropanoate
CID 58781802
[4-(aminomethyl)phenyl]methyl 2-methylpropanoate;propanamide
CID 176717453
[4-(ethoxycarbonylamino)phenyl]methyl 2-methylpropanoate
CID 162728348
benzyl (2S)-2-aminopropanoate
CID 726858
[4-[1-(2-methylpropoxy)ethoxy]phenyl]methyl 2-methylpropanoate
CID 157135527
ethane;[4-(ethylamino)phenyl]methyl 2-methylpropanoate
CID 170794624
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 70805856
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
(4-formyl-3-hydroxyphenyl)methyl 2-methylpropanoate
CID 154665723

Frequently Asked Questions

What is the IUPAC name of [4-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl 2-methylpropanoate?
The IUPAC name of [4-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl 2-methylpropanoate (CID 67991281) is [4-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl 2-methylpropanoate.
What is the SMILES notation for [4-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl 2-methylpropanoate?
The canonical SMILES for [4-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl 2-methylpropanoate is CC(C)C(=O)OCc1ccc(B2Oc3ccccc3O2)cc1.
What is the InChIKey of [4-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl 2-methylpropanoate?
The InChIKey is SQVWIVPGVMBQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BO4/c1-12(2)17(19)20-11-13-7-9-14(10-8-13)18-21-15-5-3-4-6-16(15)22-18/h3-10,12H,11H2,1-2H3.
What are the key properties of [4-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl 2-methylpropanoate?
[4-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl 2-methylpropanoate has a molecular weight of 296.13 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 67991281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).