tert-butyl 5-(2,4-dimethylphenyl)pyridine-2-carboxylate

C18H21NO2 — CID 170161835

IUPACtert-butyl 5-(2,4-dimethylphenyl)pyridine-2-carboxylate
SMILESCc1ccc(-c2ccc(C(=O)OC(C)(C)C)nc2)c(C)c1
InChIInChI=1S/C18H21NO2/c1-12-6-8-15(13(2)10-12)14-7-9-16(19-11-14)17(20)21-18(3,4)5/h6-11H,1-5H3
InChIKeyZEDJHWIJOCDVDF-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.32
Rot. Bonds2

About tert-butyl 5-(2,4-dimethylphenyl)pyridine-2-carboxylate

tert-butyl 5-(2,4-dimethylphenyl)pyridine-2-carboxylate (PubChem CID 170161835) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl 5-(2,4-dimethylphenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2,4-dimethylphenyl)pyridine-2-carboxylate
PubChem CID170161835
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Nametert-butyl 5-(2,4-dimethylphenyl)pyridine-2-carboxylate
SMILESCc1ccc(-c2ccc(C(=O)OC(C)(C)C)nc2)c(C)c1
InChIInChI=1S/C18H21NO2/c1-12-6-8-15(13(2)10-12)14-7-9-16(19-11-14)17(20)21-18(3,4)5/h6-11H,1-5H3
InChIKeyZEDJHWIJOCDVDF-UHFFFAOYSA-N
XLogP4.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(2,5-dimethylphenyl)-2-pyridinyl]ethanone
CID 82080805
tert-butyl 5-bromo-4-methylpyridine-2-carboxylate
CID 131612137
tert-butyl 5-propan-2-ylpyridine-2-carboxylate
CID 133061148
tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate
CID 175791059
tert-butyl 5-prop-1-en-2-ylpyridine-2-carboxylate
CID 156787267
5-(2,4-dimethylphenyl)-2-methoxypyridine-3-carboxylic acid
CID 53222707
hydroxymethyl 4-(2,4-dimethylphenyl)benzoate
CID 59346362
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-2-carboxylic acid
CID 53224655
tert-butyl 6-bromoisoquinoline-3-carboxylate
CID 133059720
(1-deuterio-2-methylpropan-2-yl) 2,4-dimethylbenzoate
CID 141167332
tert-butyl 4-(2-methylphenyl)benzoate
CID 139686014
tert-butyl 5-(3-ethoxy-2-fluoro-3-oxopropyl)pyridine-2-carboxylate
CID 156739370

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2,4-dimethylphenyl)pyridine-2-carboxylate?
The IUPAC name of tert-butyl 5-(2,4-dimethylphenyl)pyridine-2-carboxylate (CID 170161835) is tert-butyl 5-(2,4-dimethylphenyl)pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(2,4-dimethylphenyl)pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 5-(2,4-dimethylphenyl)pyridine-2-carboxylate is Cc1ccc(-c2ccc(C(=O)OC(C)(C)C)nc2)c(C)c1.
What is the InChIKey of tert-butyl 5-(2,4-dimethylphenyl)pyridine-2-carboxylate?
The InChIKey is ZEDJHWIJOCDVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12-6-8-15(13(2)10-12)14-7-9-16(19-11-14)17(20)21-18(3,4)5/h6-11H,1-5H3.
What are the key properties of tert-butyl 5-(2,4-dimethylphenyl)pyridine-2-carboxylate?
tert-butyl 5-(2,4-dimethylphenyl)pyridine-2-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2,4-dimethylphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 170161835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).