ditert-butyl 1-benzyl-4-hydroxy-6-oxopyridine-2,3-dicarboxylate

C22H27NO6 — CID 135032454

IUPACditert-butyl 1-benzyl-4-hydroxy-6-oxopyridine-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)c1c(O)cc(=O)n(Cc2ccccc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO6/c1-21(2,3)28-19(26)17-15(24)12-16(25)23(13-14-10-8-7-9-11-14)18(17)20(27)29-22(4,5)6/h7-12,24H,13H2,1-6H3
InChIKeyBWLIVPHYZZFCAU-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.51
Rot. Bonds4

About ditert-butyl 1-benzyl-4-hydroxy-6-oxopyridine-2,3-dicarboxylate

ditert-butyl 1-benzyl-4-hydroxy-6-oxopyridine-2,3-dicarboxylate (PubChem CID 135032454) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is ditert-butyl 1-benzyl-4-hydroxy-6-oxopyridine-2,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 1-benzyl-4-hydroxy-6-oxopyridine-2,3-dicarboxylate
PubChem CID135032454
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Nameditert-butyl 1-benzyl-4-hydroxy-6-oxopyridine-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)c1c(O)cc(=O)n(Cc2ccccc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO6/c1-21(2,3)28-19(26)17-15(24)12-16(25)23(13-14-10-8-7-9-11-14)18(17)20(27)29-22(4,5)6/h7-12,24H,13H2,1-6H3
InChIKeyBWLIVPHYZZFCAU-UHFFFAOYSA-N
XLogP3.51
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4-hydroxy-2-methyl-6-oxo-5-phenyl-1-propyl-1,6-dihydro-3-pyridinecarboxylate
CID 54694325
methyl 2-[2-[benzyl(tert-butyl)amino]-2-oxoethoxy]-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate
CID 16250930
6-[(4-Fluorophenyl)methyl]-4-hydroxy-7-methylpyrano[3,2-c]pyridine-2,5-dione
CID 59240917
2-[Tert-butyl-[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 68780782
Ethyl 4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carboxylate
CID 118981548
ethyl (5E,6Z)-5-[(Z)-but-2-enylidene]-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-6-propylidenepyridine-3-carboxylate
CID 166831514
Tert-butyl 1-benzyl-2-hydroxy-3-methoxy-5-oxopyrrole-2-carboxylate
CID 14964516
Trimethyl 1-benzyl-6-oxopyridine-2,3,4-tricarboxylate
CID 101547069
4-O-ethyl 2-O,3-O-dimethyl 1-benzyl-6-oxopyridine-2,3,4-tricarboxylate
CID 101547074
2-O,3-O-diethyl 4-O-methyl 1-benzyl-6-oxopyridine-2,3,4-tricarboxylate
CID 101547075
dimethyl 1-benzyl-2-methyl-2H-pyridine-5,6-dicarboxylate
CID 101810099
Dimethyl 1-benzyl-4-hydroxy-6-oxopyridine-2,3-dicarboxylate
CID 135003562

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1-benzyl-4-hydroxy-6-oxopyridine-2,3-dicarboxylate?
The IUPAC name of ditert-butyl 1-benzyl-4-hydroxy-6-oxopyridine-2,3-dicarboxylate (CID 135032454) is ditert-butyl 1-benzyl-4-hydroxy-6-oxopyridine-2,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 1-benzyl-4-hydroxy-6-oxopyridine-2,3-dicarboxylate?
The canonical SMILES for ditert-butyl 1-benzyl-4-hydroxy-6-oxopyridine-2,3-dicarboxylate is CC(C)(C)OC(=O)c1c(O)cc(=O)n(Cc2ccccc2)c1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 1-benzyl-4-hydroxy-6-oxopyridine-2,3-dicarboxylate?
The InChIKey is BWLIVPHYZZFCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-21(2,3)28-19(26)17-15(24)12-16(25)23(13-14-10-8-7-9-11-14)18(17)20(27)29-22(4,5)6/h7-12,24H,13H2,1-6H3.
What are the key properties of ditert-butyl 1-benzyl-4-hydroxy-6-oxopyridine-2,3-dicarboxylate?
ditert-butyl 1-benzyl-4-hydroxy-6-oxopyridine-2,3-dicarboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 1-benzyl-4-hydroxy-6-oxopyridine-2,3-dicarboxylate is sourced from PubChem (CID 135032454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).