tert-butyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate

C24H27NO2 — CID 102147758

IUPACtert-butyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccccc2)C=CN1Cc1ccccc1
InChIInChI=1S/C24H27NO2/c1-18-22(23(26)27-24(2,3)4)21(20-13-9-6-10-14-20)15-16-25(18)17-19-11-7-5-8-12-19/h5-16,21H,17H2,1-4H3
InChIKeyMNEOFYBTWURKFP-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.42
Rot. Bonds4

About tert-butyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate

tert-butyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate (PubChem CID 102147758) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is tert-butyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
PubChem CID102147758
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Nametert-butyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccccc2)C=CN1Cc1ccccc1
InChIInChI=1S/C24H27NO2/c1-18-22(23(26)27-24(2,3)4)21(20-13-9-6-10-14-20)15-16-25(18)17-19-11-7-5-8-12-19/h5-16,21H,17H2,1-4H3
InChIKeyMNEOFYBTWURKFP-UHFFFAOYSA-N
XLogP5.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate (CID 102147758) is tert-butyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2ccccc2)C=CN1Cc1ccccc1.
What is the InChIKey of tert-butyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate?
The InChIKey is MNEOFYBTWURKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2/c1-18-22(23(26)27-24(2,3)4)21(20-13-9-6-10-14-20)15-16-25(18)17-19-11-7-5-8-12-19/h5-16,21H,17H2,1-4H3.
What are the key properties of tert-butyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate?
tert-butyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 102147758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).