[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid

C10H14BBrN2O4 — CID 86767368

IUPAC[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)Nc1ncc(B(O)O)cc1Br
InChIInChI=1S/C10H14BBrN2O4/c1-10(2,3)18-9(15)14-8-7(12)4-6(5-13-8)11(16)17/h4-5,16-17H,1-3H3,(H,13,14,15)
InChIKeyBXQLLPZNZVUIEG-UHFFFAOYSA-N
MW316.95 g/mol
LogP0.87
Rot. Bonds2

About [5-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid

[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid (PubChem CID 86767368) has the molecular formula C10H14BBrN2O4 and a molecular weight of 316.95 g/mol. Its IUPAC name is [5-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid
PubChem CID86767368
Molecular FormulaC10H14BBrN2O4
Molecular Weight316.95 g/mol
Exact Mass316.02
IUPAC Name[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)Nc1ncc(B(O)O)cc1Br
InChIInChI=1S/C10H14BBrN2O4/c1-10(2,3)18-9(15)14-8-7(12)4-6(5-13-8)11(16)17/h4-5,16-17H,1-3H3,(H,13,14,15)
InChIKeyBXQLLPZNZVUIEG-UHFFFAOYSA-N
XLogP0.87
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.95
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid
CID 123134912
tert-butyl N-(3-amino-5-bromo-2-pyridinyl)carbamate
CID 66820532
methyl 5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 142212585
[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
CID 68785692
tert-butyl N-(6-bromo-4-formyl-3-pyridinyl)carbamate
CID 130115138
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-(5-bromo-6-methoxy-3-pyridinyl)carbamate
CID 73010774
tert-butyl N-(5-bromo-6-chloro-3-hydroxy-2-pyridinyl)carbamate
CID 71743183
tert-butyl N-(7-bromo-2-methylquinazolin-4-yl)carbamate
CID 164517252
tert-butyl N-(5-bromo-2-oxo-1H-pyrimidin-6-yl)carbamate
CID 69088343
tert-butyl N-(2-bromo-5-hydroxy-4-pyridinyl)carbamate
CID 155702377
tert-butyl N-(5-bromo-3-ethanimidoylpyrazin-2-yl)carbamate
CID 143774918

Frequently Asked Questions

What is the IUPAC name of [5-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid?
The IUPAC name of [5-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid (CID 86767368) is [5-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid.
What is the SMILES notation for [5-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid?
The canonical SMILES for [5-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid is CC(C)(C)OC(=O)Nc1ncc(B(O)O)cc1Br.
What is the InChIKey of [5-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid?
The InChIKey is BXQLLPZNZVUIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BBrN2O4/c1-10(2,3)18-9(15)14-8-7(12)4-6(5-13-8)11(16)17/h4-5,16-17H,1-3H3,(H,13,14,15).
What are the key properties of [5-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid?
[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid has a molecular weight of 316.95 g/mol, XLogP of 0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]boronic acid is sourced from PubChem (CID 86767368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).