tert-butyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate

C19H25NO2 — CID 134844469

IUPACtert-butyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(C)C=CN1Cc1ccccc1
InChIInChI=1S/C19H25NO2/c1-14-11-12-20(13-16-9-7-6-8-10-16)15(2)17(14)18(21)22-19(3,4)5/h6-12,14H,13H2,1-5H3
InChIKeyRVQKDXGJUKFTDP-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.27
Rot. Bonds3

About tert-butyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate

tert-butyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate (PubChem CID 134844469) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate
PubChem CID134844469
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Nametert-butyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(C)C=CN1Cc1ccccc1
InChIInChI=1S/C19H25NO2/c1-14-11-12-20(13-16-9-7-6-8-10-16)15(2)17(14)18(21)22-19(3,4)5/h6-12,14H,13H2,1-5H3
InChIKeyRVQKDXGJUKFTDP-UHFFFAOYSA-N
XLogP4.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzyl-1,2,3,6-tetrahydro-pyridine-4-carboxylic acid ethyl ester
CID 2893620
methyl (E)-3-(1-benzyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate
CID 44202079
Ethyl 1-benzyl-1,2,3,6-tetrahydropyridine-4-carboxylate
CID 787906
4-[Benzyl(2,2-difluoroethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one
CID 138977280
4-[Methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-oxaspiro[4.5]dec-3-en-2-one
CID 138977292
N-benzyl-N,2,4-trimethyl-6-oxopyran-3-carboxamide
CID 3598422
N-benzyl-N-ethyl-2,4-dimethyl-6-oxopyran-3-carboxamide
CID 15993069
7-Benzyl-12-methyl-11-oxa-7-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8-trien-10-one
CID 10085006
ethyl (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate
CID 11107610
ethyl (Z)-3-(benzylamino)-3-phenylprop-2-enoate
CID 10755278
Methyl 1-benzyl-1,4-dihydropyridine-3-carboxylate
CID 13238685
methyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 15271867

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate (CID 134844469) is tert-butyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(C)C=CN1Cc1ccccc1.
What is the InChIKey of tert-butyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate?
The InChIKey is RVQKDXGJUKFTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-14-11-12-20(13-16-9-7-6-8-10-16)15(2)17(14)18(21)22-19(3,4)5/h6-12,14H,13H2,1-5H3.
What are the key properties of tert-butyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate?
tert-butyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate has a molecular weight of 299.41 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 134844469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).