methyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate

C22H29NO2 — CID 66731958

IUPACmethyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C22H29NO2/c1-21(2,3)17-10-15(11-18(14-17)22(4,5)6)12-19-13-16(8-9-23-19)20(24)25-7/h8-11,13-14H,12H2,1-7H3
InChIKeyMBVSUUFOOGZZBA-UHFFFAOYSA-N
MW339.48 g/mol
LogP5.05
Rot. Bonds3

About methyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate

methyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate (PubChem CID 66731958) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is methyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate
PubChem CID66731958
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Namemethyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C22H29NO2/c1-21(2,3)17-10-15(11-18(14-17)22(4,5)6)12-19-13-16(8-9-23-19)20(24)25-7/h8-11,13-14H,12H2,1-7H3
InChIKeyMBVSUUFOOGZZBA-UHFFFAOYSA-N
XLogP5.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate
CID 66732080
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(3,5-difluorophenyl)methyl]pyridine-4-carboxylate
CID 160814992
ethane;methyl 2-ethylpyridine-4-carboxylate
CID 144656237
methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 118665111
methyl 2-[(6-methylsulfanylquinolin-3-yl)methyl]pyridine-4-carboxylate
CID 145002059
methyl 2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxylate
CID 118212630
methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate
CID 86661353
methyl 2-(pyrrolidin-1-ylmethyl)pyridine-4-carboxylate
CID 15123252
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2-fluorophenyl)methyl]pyridine-4-carboxylate
CID 159589260
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2,4-difluorophenyl)methyl]pyridine-4-carboxylate
CID 162229810
methyl 2-chloropyridine-4-carboxylate;methyl 2-[(2,6-difluorophenyl)methyl]pyridine-4-carboxylate
CID 158047939
tert-butyl 2-(aminomethyl)pyridine-4-carboxylate
CID 114325005

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate (CID 66731958) is methyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate is COC(=O)c1ccnc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.
What is the InChIKey of methyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate?
The InChIKey is MBVSUUFOOGZZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-21(2,3)17-10-15(11-18(14-17)22(4,5)6)12-19-13-16(8-9-23-19)20(24)25-7/h8-11,13-14H,12H2,1-7H3.
What are the key properties of methyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate?
methyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate is sourced from PubChem (CID 66731958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).