methyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate

C12H15BO5 — CID 70956013

IUPACmethyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate
SMILESCOC(=O)CCC1OB(O)c2cc(OC)ccc21
InChIInChI=1S/C12H15BO5/c1-16-8-3-4-9-10(7-8)13(15)18-11(9)5-6-12(14)17-2/h3-4,7,11,15H,5-6H2,1-2H3
InChIKeyUIYGMRXBPIECAT-UHFFFAOYSA-N
MW250.06 g/mol
LogP0.41
Rot. Bonds4

About methyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate

methyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate (PubChem CID 70956013) has the molecular formula C12H15BO5 and a molecular weight of 250.06 g/mol. Its IUPAC name is methyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate
PubChem CID70956013
Molecular FormulaC12H15BO5
Molecular Weight250.06 g/mol
Exact Mass250.10
IUPAC Namemethyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate
SMILESCOC(=O)CCC1OB(O)c2cc(OC)ccc21
InChIInChI=1S/C12H15BO5/c1-16-8-3-4-9-10(7-8)13(15)18-11(9)5-6-12(14)17-2/h3-4,7,11,15H,5-6H2,1-2H3
InChIKeyUIYGMRXBPIECAT-UHFFFAOYSA-N
XLogP0.41
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.06
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]propanoate
CID 124636435
2-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)acetic acid
CID 59525332
(3R)-1-hydroxy-6-methoxy-3-methyl-3H-2,1-benzoxaborole
CID 125426923
3-(1-hydroxy-6-methoxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid
CID 58292668
acetic acid;1-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-ol
CID 68646142
(1-hydroxy-6-propoxy-3H-2,1-benzoxaborol-3-yl)methanamine
CID 157207276
methyl 4-[4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxobutanoate
CID 59525499
1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one
CID 59525424
methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate
CID 102695904
3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoic acid;methyl 3-(1,6-dihydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl)propanoate;oxolan-2-ol
CID 158644267
methyl 4-(2-chloro-4-methoxyanilino)butanoate
CID 115233297
methyl 3-[3-[2-[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]ethyl]phenyl]propanoate
CID 134465797

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate?
The IUPAC name of methyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate (CID 70956013) is methyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate.
What is the SMILES notation for methyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate?
The canonical SMILES for methyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate is COC(=O)CCC1OB(O)c2cc(OC)ccc21.
What is the InChIKey of methyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate?
The InChIKey is UIYGMRXBPIECAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BO5/c1-16-8-3-4-9-10(7-8)13(15)18-11(9)5-6-12(14)17-2/h3-4,7,11,15H,5-6H2,1-2H3.
What are the key properties of methyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate?
methyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate has a molecular weight of 250.06 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate is sourced from PubChem (CID 70956013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).