methyl 3-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]propanoate

C11H13BO5 — CID 124636435

IUPACmethyl 3-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]propanoate
SMILESCOC(=O)CC[C@@H]1OB(O)c2cc(O)ccc21
InChIInChI=1S/C11H13BO5/c1-16-11(14)5-4-10-8-3-2-7(13)6-9(8)12(15)17-10/h2-3,6,10,13,15H,4-5H2,1H3/t10-/m0/s1
InChIKeyXURCIHQUTJPECV-JTQLQIEISA-N
MW236.03 g/mol
LogP0.10
Rot. Bonds3

About methyl 3-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]propanoate

methyl 3-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]propanoate (PubChem CID 124636435) has the molecular formula C11H13BO5 and a molecular weight of 236.03 g/mol. Its IUPAC name is methyl 3-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]propanoate
PubChem CID124636435
Molecular FormulaC11H13BO5
Molecular Weight236.03 g/mol
Exact Mass236.09
IUPAC Namemethyl 3-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]propanoate
SMILESCOC(=O)CC[C@@H]1OB(O)c2cc(O)ccc21
InChIInChI=1S/C11H13BO5/c1-16-11(14)5-4-10-8-3-2-7(13)6-9(8)12(15)17-10/h2-3,6,10,13,15H,4-5H2,1H3/t10-/m0/s1
InChIKeyXURCIHQUTJPECV-JTQLQIEISA-N
XLogP0.10
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.03
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)propanoate
CID 70956013
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
2-(1-hydroxy-6-methoxy-3H-2,1-benzoxaborol-3-yl)acetic acid
CID 59525332
methyl 4-(3-hydroxyphenyl)butanoate
CID 54142007
methyl 3-(2-ethyl-4-hydroxyphenyl)propanoate
CID 69115976
methyl 2-(5-hydroxy-2-methyl-1H-inden-1-yl)acetate
CID 67783618
methyl 4-[(2,5-dihydroxybenzoyl)amino]butanoate
CID 67654054
methyl 2-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356355
methyl 2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]acetate
CID 43190825
methyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate
CID 59590848
methyl 3-(oxan-4-yl)propanoate
CID 55296577
methyl 3-[3-(4-hydroxy-2-methylphenyl)phenyl]propanoate
CID 67528095

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]propanoate?
The IUPAC name of methyl 3-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]propanoate (CID 124636435) is methyl 3-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]propanoate is COC(=O)CC[C@@H]1OB(O)c2cc(O)ccc21.
What is the InChIKey of methyl 3-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]propanoate?
The InChIKey is XURCIHQUTJPECV-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13BO5/c1-16-11(14)5-4-10-8-3-2-7(13)6-9(8)12(15)17-10/h2-3,6,10,13,15H,4-5H2,1H3/t10-/m0/s1.
What are the key properties of methyl 3-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]propanoate?
methyl 3-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]propanoate has a molecular weight of 236.03 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]propanoate is sourced from PubChem (CID 124636435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).