(4-tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate

C19H23NO2 — CID 2361914

IUPAC(4-tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate
SMILESCc1cc(C(C)(C)C)cc(C)c1COC(=O)c1cccnc1
InChIInChI=1S/C19H23NO2/c1-13-9-16(19(3,4)5)10-14(2)17(13)12-22-18(21)15-7-6-8-20-11-15/h6-11H,12H2,1-5H3
InChIKeyBIPPZFXUBVLTLW-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.35
Rot. Bonds3

About (4-tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate

(4-tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate (PubChem CID 2361914) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate
PubChem CID2361914
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate
SMILESCc1cc(C(C)(C)C)cc(C)c1COC(=O)c1cccnc1
InChIInChI=1S/C19H23NO2/c1-13-9-16(19(3,4)5)10-14(2)17(13)12-22-18(21)15-7-6-8-20-11-15/h6-11H,12H2,1-5H3
InChIKeyBIPPZFXUBVLTLW-UHFFFAOYSA-N
XLogP4.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate (CID 2361914) is (4-tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate is Cc1cc(C(C)(C)C)cc(C)c1COC(=O)c1cccnc1.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate?
The InChIKey is BIPPZFXUBVLTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-13-9-16(19(3,4)5)10-14(2)17(13)12-22-18(21)15-7-6-8-20-11-15/h6-11H,12H2,1-5H3.
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate?
(4-tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate is sourced from PubChem (CID 2361914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).