benzyl 2-butyl-6-oxo-1H-pyridine-4-carboxylate

C17H19NO3 — CID 23352098

IUPACbenzyl 2-butyl-6-oxo-1H-pyridine-4-carboxylate
SMILESCCCCc1cc(C(=O)OCc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C17H19NO3/c1-2-3-9-15-10-14(11-16(19)18-15)17(20)21-12-13-7-5-4-6-8-13/h4-8,10-11H,2-3,9,12H2,1H3,(H,18,19)
InChIKeyWQMJFIKTYBXBFS-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.07
Rot. Bonds6

About benzyl 2-butyl-6-oxo-1H-pyridine-4-carboxylate

benzyl 2-butyl-6-oxo-1H-pyridine-4-carboxylate (PubChem CID 23352098) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is benzyl 2-butyl-6-oxo-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-butyl-6-oxo-1H-pyridine-4-carboxylate
PubChem CID23352098
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Namebenzyl 2-butyl-6-oxo-1H-pyridine-4-carboxylate
SMILESCCCCc1cc(C(=O)OCc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C17H19NO3/c1-2-3-9-15-10-14(11-16(19)18-15)17(20)21-12-13-7-5-4-6-8-13/h4-8,10-11H,2-3,9,12H2,1H3,(H,18,19)
InChIKeyWQMJFIKTYBXBFS-UHFFFAOYSA-N
XLogP3.07
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2Z)-2-(acetylamino)-3-(4-fluorophenyl)acrylate
CID 5286664
(4-methylphenyl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284714
(4-fluorophenyl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284814
2-Propenoic acid, 2-(acetylamino)-3-phenyl-, phenylmethyl ester, (2Z)-
CID 7284810
Spf-32629A
CID 54687215
4-Fluorobenzyl 6-oxo-1,6-dihydropyridine-2-carboxylate
CID 44445215
[(R)-(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate
CID 54728544
Benzyl 5-cyano-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 9993158
Benzyl 6-oxo-1,6-dihydropyridine-2-carboxylate
CID 44445204
6-Oxo-1,6-dihydro-pyridine-2-carboxylic acid 4-methyl-benzyl ester
CID 44445206
Phenethyl 6-oxo-1,6-dihydropyridine-2-carboxylate
CID 44445205
2-Fluorobenzyl 6-oxo-1,6-dihydropyridine-2-carboxylate
CID 44445213

Frequently Asked Questions

What is the IUPAC name of benzyl 2-butyl-6-oxo-1H-pyridine-4-carboxylate?
The IUPAC name of benzyl 2-butyl-6-oxo-1H-pyridine-4-carboxylate (CID 23352098) is benzyl 2-butyl-6-oxo-1H-pyridine-4-carboxylate.
What is the SMILES notation for benzyl 2-butyl-6-oxo-1H-pyridine-4-carboxylate?
The canonical SMILES for benzyl 2-butyl-6-oxo-1H-pyridine-4-carboxylate is CCCCc1cc(C(=O)OCc2ccccc2)cc(=O)[nH]1.
What is the InChIKey of benzyl 2-butyl-6-oxo-1H-pyridine-4-carboxylate?
The InChIKey is WQMJFIKTYBXBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-2-3-9-15-10-14(11-16(19)18-15)17(20)21-12-13-7-5-4-6-8-13/h4-8,10-11H,2-3,9,12H2,1H3,(H,18,19).
What are the key properties of benzyl 2-butyl-6-oxo-1H-pyridine-4-carboxylate?
benzyl 2-butyl-6-oxo-1H-pyridine-4-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-butyl-6-oxo-1H-pyridine-4-carboxylate is sourced from PubChem (CID 23352098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).