ethyl (4R)-1-benzyl-4-butyl-2-methyl-4H-pyridine-3-carboxylate

C20H27NO2 — CID 51355799

IUPACethyl (4R)-1-benzyl-4-butyl-2-methyl-4H-pyridine-3-carboxylate
SMILESCCCC[C@@H]1C=CN(Cc2ccccc2)C(C)=C1C(=O)OCC
InChIInChI=1S/C20H27NO2/c1-4-6-12-18-13-14-21(15-17-10-8-7-9-11-17)16(3)19(18)20(22)23-5-2/h7-11,13-14,18H,4-6,12,15H2,1-3H3/t18-/m1/s1
InChIKeyTYVOGCJJJBUVDB-GOSISDBHSA-N
MW313.44 g/mol
LogP4.66
Rot. Bonds7

About ethyl (4R)-1-benzyl-4-butyl-2-methyl-4H-pyridine-3-carboxylate

ethyl (4R)-1-benzyl-4-butyl-2-methyl-4H-pyridine-3-carboxylate (PubChem CID 51355799) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is ethyl (4R)-1-benzyl-4-butyl-2-methyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-1-benzyl-4-butyl-2-methyl-4H-pyridine-3-carboxylate
PubChem CID51355799
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Nameethyl (4R)-1-benzyl-4-butyl-2-methyl-4H-pyridine-3-carboxylate
SMILESCCCC[C@@H]1C=CN(Cc2ccccc2)C(C)=C1C(=O)OCC
InChIInChI=1S/C20H27NO2/c1-4-6-12-18-13-14-21(15-17-10-8-7-9-11-17)16(3)19(18)20(22)23-5-2/h7-11,13-14,18H,4-6,12,15H2,1-3H3/t18-/m1/s1
InChIKeyTYVOGCJJJBUVDB-GOSISDBHSA-N
XLogP4.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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

Diethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10620479
methyl (4S)-1-ethyl-3,6-dimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 16745556
methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
CID 71508561
ethyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
CID 71508596
Ethyl 4,6-diphenyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 90656509
diethyl 1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1015745
ethyl 1-(4-fluorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 11439125
ethyl 2-methyl-1-(4-methylphenyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 45483899
methyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483871
methyl 2,5-dimethyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483875
ethyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483891
ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
CID 71508519

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-1-benzyl-4-butyl-2-methyl-4H-pyridine-3-carboxylate?
The IUPAC name of ethyl (4R)-1-benzyl-4-butyl-2-methyl-4H-pyridine-3-carboxylate (CID 51355799) is ethyl (4R)-1-benzyl-4-butyl-2-methyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl (4R)-1-benzyl-4-butyl-2-methyl-4H-pyridine-3-carboxylate?
The canonical SMILES for ethyl (4R)-1-benzyl-4-butyl-2-methyl-4H-pyridine-3-carboxylate is CCCC[C@@H]1C=CN(Cc2ccccc2)C(C)=C1C(=O)OCC.
What is the InChIKey of ethyl (4R)-1-benzyl-4-butyl-2-methyl-4H-pyridine-3-carboxylate?
The InChIKey is TYVOGCJJJBUVDB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27NO2/c1-4-6-12-18-13-14-21(15-17-10-8-7-9-11-17)16(3)19(18)20(22)23-5-2/h7-11,13-14,18H,4-6,12,15H2,1-3H3/t18-/m1/s1.
What are the key properties of ethyl (4R)-1-benzyl-4-butyl-2-methyl-4H-pyridine-3-carboxylate?
ethyl (4R)-1-benzyl-4-butyl-2-methyl-4H-pyridine-3-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-1-benzyl-4-butyl-2-methyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 51355799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).