3-[(6-bromo-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol

C17H29BBrNO4 — CID 90671050

IUPAC3-[(6-bromo-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1ccc(Br)nc1
InChIInChI=1S/C17H29BBrNO4/c1-14(2,21)16(5,6)23-18(12-9-10-13(19)20-11-12)24-17(7,8)15(3,4)22/h9-11,21-22H,1-8H3
InChIKeyWZMVFYLUNZDGMJ-UHFFFAOYSA-N
MW402.14 g/mol
LogP2.67
Rot. Bonds7

About 3-[(6-bromo-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol

3-[(6-bromo-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol (PubChem CID 90671050) has the molecular formula C17H29BBrNO4 and a molecular weight of 402.14 g/mol. Its IUPAC name is 3-[(6-bromo-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name3-[(6-bromo-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol
PubChem CID90671050
Molecular FormulaC17H29BBrNO4
Molecular Weight402.14 g/mol
Exact Mass401.14
IUPAC Name3-[(6-bromo-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1ccc(Br)nc1
InChIInChI=1S/C17H29BBrNO4/c1-14(2,21)16(5,6)23-18(12-9-10-13(19)20-11-12)24-17(7,8)15(3,4)22/h9-11,21-22H,1-8H3
InChIKeyWZMVFYLUNZDGMJ-UHFFFAOYSA-N
XLogP2.67
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.14
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol?
The IUPAC name of 3-[(6-bromo-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol (CID 90671050) is 3-[(6-bromo-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 3-[(6-bromo-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol?
The canonical SMILES for 3-[(6-bromo-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol is CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1ccc(Br)nc1.
What is the InChIKey of 3-[(6-bromo-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol?
The InChIKey is WZMVFYLUNZDGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BBrNO4/c1-14(2,21)16(5,6)23-18(12-9-10-13(19)20-11-12)24-17(7,8)15(3,4)22/h9-11,21-22H,1-8H3.
What are the key properties of 3-[(6-bromo-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol?
3-[(6-bromo-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol has a molecular weight of 402.14 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 90671050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).