tert-butyl 5-propan-2-ylpyridine-2-carboxylate

C13H19NO2 — CID 133061148

IUPACtert-butyl 5-propan-2-ylpyridine-2-carboxylate
SMILESCC(C)c1ccc(C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C13H19NO2/c1-9(2)10-6-7-11(14-8-10)12(15)16-13(3,4)5/h6-9H,1-5H3
InChIKeyQMDWEQRBGCHYOA-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.16
Rot. Bonds2

About tert-butyl 5-propan-2-ylpyridine-2-carboxylate

tert-butyl 5-propan-2-ylpyridine-2-carboxylate (PubChem CID 133061148) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is tert-butyl 5-propan-2-ylpyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-propan-2-ylpyridine-2-carboxylate
PubChem CID133061148
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nametert-butyl 5-propan-2-ylpyridine-2-carboxylate
SMILESCC(C)c1ccc(C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C13H19NO2/c1-9(2)10-6-7-11(14-8-10)12(15)16-13(3,4)5/h6-9H,1-5H3
InChIKeyQMDWEQRBGCHYOA-UHFFFAOYSA-N
XLogP3.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-propan-2-ylpyridine-2-carboxylate?
The IUPAC name of tert-butyl 5-propan-2-ylpyridine-2-carboxylate (CID 133061148) is tert-butyl 5-propan-2-ylpyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-propan-2-ylpyridine-2-carboxylate?
The canonical SMILES for tert-butyl 5-propan-2-ylpyridine-2-carboxylate is CC(C)c1ccc(C(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl 5-propan-2-ylpyridine-2-carboxylate?
The InChIKey is QMDWEQRBGCHYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)10-6-7-11(14-8-10)12(15)16-13(3,4)5/h6-9H,1-5H3.
What are the key properties of tert-butyl 5-propan-2-ylpyridine-2-carboxylate?
tert-butyl 5-propan-2-ylpyridine-2-carboxylate has a molecular weight of 221.30 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-propan-2-ylpyridine-2-carboxylate is sourced from PubChem (CID 133061148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).