tert-butyl 3-(hydroxymethyl)pyridine-2-carboxylate

C11H15NO3 — CID 133061351

IUPACtert-butyl 3-(hydroxymethyl)pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ncccc1CO
InChIInChI=1S/C11H15NO3/c1-11(2,3)15-10(14)9-8(7-13)5-4-6-12-9/h4-6,13H,7H2,1-3H3
InChIKeyBEQJFOOVEXIYQD-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.53
Rot. Bonds2

About tert-butyl 3-(hydroxymethyl)pyridine-2-carboxylate

tert-butyl 3-(hydroxymethyl)pyridine-2-carboxylate (PubChem CID 133061351) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)pyridine-2-carboxylate
PubChem CID133061351
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nametert-butyl 3-(hydroxymethyl)pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ncccc1CO
InChIInChI=1S/C11H15NO3/c1-11(2,3)15-10(14)9-8(7-13)5-4-6-12-9/h4-6,13H,7H2,1-3H3
InChIKeyBEQJFOOVEXIYQD-UHFFFAOYSA-N
XLogP1.53
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)pyridine-2-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)pyridine-2-carboxylate (CID 133061351) is tert-butyl 3-(hydroxymethyl)pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)pyridine-2-carboxylate is CC(C)(C)OC(=O)c1ncccc1CO.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)pyridine-2-carboxylate?
The InChIKey is BEQJFOOVEXIYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-11(2,3)15-10(14)9-8(7-13)5-4-6-12-9/h4-6,13H,7H2,1-3H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)pyridine-2-carboxylate?
tert-butyl 3-(hydroxymethyl)pyridine-2-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)pyridine-2-carboxylate is sourced from PubChem (CID 133061351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).