tert-butyl pyridine-4-carboxylate

C10H13NO2 — CID 21219557

IUPACtert-butyl pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)c1ccncc1
InChIInChI=1S/C10H13NO2/c1-10(2,3)13-9(12)8-4-6-11-7-5-8/h4-7H,1-3H3
InChIKeyZXAPIQZSJHLLDS-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.04
Rot. Bonds1

About tert-butyl pyridine-4-carboxylate

tert-butyl pyridine-4-carboxylate (PubChem CID 21219557) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is tert-butyl pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl pyridine-4-carboxylate
PubChem CID21219557
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Nametert-butyl pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)c1ccncc1
InChIInChI=1S/C10H13NO2/c1-10(2,3)13-9(12)8-4-6-11-7-5-8/h4-7H,1-3H3
InChIKeyZXAPIQZSJHLLDS-UHFFFAOYSA-N
XLogP2.04
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl Nicotinate
CID 7151
Isonicotinic Acid
CID 5922
Ethyl Nicotinate
CID 69188
2-Butoxyethyl 3-pyridinecarboxylate
CID 14866
Hexyl nicotinate
CID 90202
Isopropyl nicotinate
CID 68379
Butyl nicotinate
CID 81353
Ethyl isonicotinate
CID 15291
Methyl 3-aminopyridine-4-carboxylate
CID 1488824
4-Pyridinecarboxylic acid, 1-oxide
CID 26130
Methyl isonicotinate
CID 227085
Nicotinic acid, pentyl ester
CID 348507

Frequently Asked Questions

What is the IUPAC name of tert-butyl pyridine-4-carboxylate?
The IUPAC name of tert-butyl pyridine-4-carboxylate (CID 21219557) is tert-butyl pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl pyridine-4-carboxylate?
The canonical SMILES for tert-butyl pyridine-4-carboxylate is CC(C)(C)OC(=O)c1ccncc1.
What is the InChIKey of tert-butyl pyridine-4-carboxylate?
The InChIKey is ZXAPIQZSJHLLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-10(2,3)13-9(12)8-4-6-11-7-5-8/h4-7H,1-3H3.
What are the key properties of tert-butyl pyridine-4-carboxylate?
tert-butyl pyridine-4-carboxylate has a molecular weight of 179.22 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyridine-4-carboxylate is sourced from PubChem (CID 21219557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).