2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanoic acid

C14H20BNO6 — CID 170824995

IUPAC2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanoic acid
SMILESCC1(C)OB(c2cncc(C(O)C(O)C(=O)O)c2)OC1(C)C
InChIInChI=1S/C14H20BNO6/c1-13(2)14(3,4)22-15(21-13)9-5-8(6-16-7-9)10(17)11(18)12(19)20/h5-7,10-11,17-18H,1-4H3,(H,19,20)
InChIKeyDBFMSGIVNCVWSG-UHFFFAOYSA-N
MW309.13 g/mol
LogP-0.14
Rot. Bonds4

About 2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanoic acid

2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanoic acid (PubChem CID 170824995) has the molecular formula C14H20BNO6 and a molecular weight of 309.13 g/mol. Its IUPAC name is 2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanoic acid
PubChem CID170824995
Molecular FormulaC14H20BNO6
Molecular Weight309.13 g/mol
Exact Mass309.14
IUPAC Name2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanoic acid
SMILESCC1(C)OB(c2cncc(C(O)C(O)C(=O)O)c2)OC1(C)C
InChIInChI=1S/C14H20BNO6/c1-13(2)14(3,4)22-15(21-13)9-5-8(6-16-7-9)10(17)11(18)12(19)20/h5-7,10-11,17-18H,1-4H3,(H,19,20)
InChIKeyDBFMSGIVNCVWSG-UHFFFAOYSA-N
XLogP-0.14
TPSA109.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanoic acid?
The IUPAC name of 2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanoic acid (CID 170824995) is 2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for 2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanoic acid?
The canonical SMILES for 2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanoic acid is CC1(C)OB(c2cncc(C(O)C(O)C(=O)O)c2)OC1(C)C.
What is the InChIKey of 2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanoic acid?
The InChIKey is DBFMSGIVNCVWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO6/c1-13(2)14(3,4)22-15(21-13)9-5-8(6-16-7-9)10(17)11(18)12(19)20/h5-7,10-11,17-18H,1-4H3,(H,19,20).
What are the key properties of 2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanoic acid?
2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanoic acid has a molecular weight of 309.13 g/mol, XLogP of -0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 170824995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).