tert-butyl 1-benzyl-2,4,4-trimethylpyridine-3-carboxylate

C20H27NO2 — CID 101444969

IUPACtert-butyl 1-benzyl-2,4,4-trimethylpyridine-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(C)(C)C=CN1Cc1ccccc1
InChIInChI=1S/C20H27NO2/c1-15-17(18(22)23-19(2,3)4)20(5,6)12-13-21(15)14-16-10-8-7-9-11-16/h7-13H,14H2,1-6H3
InChIKeyIOZFMNUKRVSRGN-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.66
Rot. Bonds3

About tert-butyl 1-benzyl-2,4,4-trimethylpyridine-3-carboxylate

tert-butyl 1-benzyl-2,4,4-trimethylpyridine-3-carboxylate (PubChem CID 101444969) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl 1-benzyl-2,4,4-trimethylpyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-2,4,4-trimethylpyridine-3-carboxylate
PubChem CID101444969
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Nametert-butyl 1-benzyl-2,4,4-trimethylpyridine-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(C)(C)C=CN1Cc1ccccc1
InChIInChI=1S/C20H27NO2/c1-15-17(18(22)23-19(2,3)4)20(5,6)12-13-21(15)14-16-10-8-7-9-11-16/h7-13H,14H2,1-6H3
InChIKeyIOZFMNUKRVSRGN-UHFFFAOYSA-N
XLogP4.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
Methyl 1-benzyl-1,4-dihydropyridine-3-carboxylate
CID 13238685
Methyl 1-Benzyl-1,2,3,6-tetrahydropyridine-4-carboxylate
CID 21764251
4-Pyridinecarboxylic acid, 1,2,3,6-tetrahydro-5-methyl-1-(phenylmethyl)-, ethyl ester
CID 49837677
Ethyl 6-(4-fluorophenyl)-1,2-dimethyl-4-oxopyridine-3-carboxylate
CID 20156784
1-(2,6-Difluorobenzyl)-2,6-dimethyl-3-ethoxycarbonyl-4-pyridone
CID 22327243

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-2,4,4-trimethylpyridine-3-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-2,4,4-trimethylpyridine-3-carboxylate (CID 101444969) is tert-butyl 1-benzyl-2,4,4-trimethylpyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-2,4,4-trimethylpyridine-3-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-2,4,4-trimethylpyridine-3-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(C)(C)C=CN1Cc1ccccc1.
What is the InChIKey of tert-butyl 1-benzyl-2,4,4-trimethylpyridine-3-carboxylate?
The InChIKey is IOZFMNUKRVSRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-15-17(18(22)23-19(2,3)4)20(5,6)12-13-21(15)14-16-10-8-7-9-11-16/h7-13H,14H2,1-6H3.
What are the key properties of tert-butyl 1-benzyl-2,4,4-trimethylpyridine-3-carboxylate?
tert-butyl 1-benzyl-2,4,4-trimethylpyridine-3-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 4.66, 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-2,4,4-trimethylpyridine-3-carboxylate is sourced from PubChem (CID 101444969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).