3,4,5,6-tetratert-butylpyridine-2-carboxylic acid

C22H37NO2 — CID 175885790

IUPAC3,4,5,6-tetratert-butylpyridine-2-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)c(C(C)(C)C)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C22H37NO2/c1-19(2,3)13-14(20(4,5)6)16(18(24)25)23-17(22(10,11)12)15(13)21(7,8)9/h1-12H3,(H,24,25)
InChIKeyZJNPTROLMNTNCE-UHFFFAOYSA-N
MW347.54 g/mol
LogP5.97
Rot. Bonds1

About 3,4,5,6-tetratert-butylpyridine-2-carboxylic acid

3,4,5,6-tetratert-butylpyridine-2-carboxylic acid (PubChem CID 175885790) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is 3,4,5,6-tetratert-butylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5,6-tetratert-butylpyridine-2-carboxylic acid
PubChem CID175885790
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Name3,4,5,6-tetratert-butylpyridine-2-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)c(C(C)(C)C)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C22H37NO2/c1-19(2,3)13-14(20(4,5)6)16(18(24)25)23-17(22(10,11)12)15(13)21(7,8)9/h1-12H3,(H,24,25)
InChIKeyZJNPTROLMNTNCE-UHFFFAOYSA-N
XLogP5.97
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.54
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,4,5,6-tetratert-butylpyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetratert-butylpyridine-2-carboxylic acid?
The IUPAC name of 3,4,5,6-tetratert-butylpyridine-2-carboxylic acid (CID 175885790) is 3,4,5,6-tetratert-butylpyridine-2-carboxylic acid.
What is the SMILES notation for 3,4,5,6-tetratert-butylpyridine-2-carboxylic acid?
The canonical SMILES for 3,4,5,6-tetratert-butylpyridine-2-carboxylic acid is CC(C)(C)c1nc(C(=O)O)c(C(C)(C)C)c(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 3,4,5,6-tetratert-butylpyridine-2-carboxylic acid?
The InChIKey is ZJNPTROLMNTNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO2/c1-19(2,3)13-14(20(4,5)6)16(18(24)25)23-17(22(10,11)12)15(13)21(7,8)9/h1-12H3,(H,24,25).
What are the key properties of 3,4,5,6-tetratert-butylpyridine-2-carboxylic acid?
3,4,5,6-tetratert-butylpyridine-2-carboxylic acid has a molecular weight of 347.54 g/mol, XLogP of 5.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetratert-butylpyridine-2-carboxylic acid is sourced from PubChem (CID 175885790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).