4-hydroxy-6-[(R)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid

C18H19NO6 — CID 54728546

IUPAC4-hydroxy-6-[(R)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCC(C)CC(=O)O[C@H](c1ccccc1)c1cc(O)c(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C18H19NO6/c1-10(2)8-14(21)25-16(11-6-4-3-5-7-11)12-9-13(20)15(18(23)24)17(22)19-12/h3-7,9-10,16H,8H2,1-2H3,(H,23,24)(H2,19,20,22)/t16-/m1/s1
InChIKeyRQSUJBPFSUWQSA-MRXNPFEDSA-N
MW345.35 g/mol
LogP2.46
Rot. Bonds6

About 4-hydroxy-6-[(R)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid

4-hydroxy-6-[(R)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 54728546) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 4-hydroxy-6-[(R)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-6-[(R)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID54728546
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name4-hydroxy-6-[(R)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCC(C)CC(=O)O[C@H](c1ccccc1)c1cc(O)c(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C18H19NO6/c1-10(2)8-14(21)25-16(11-6-4-3-5-7-11)12-9-13(20)15(18(23)24)17(22)19-12/h3-7,9-10,16H,8H2,1-2H3,(H,23,24)(H2,19,20,22)/t16-/m1/s1
InChIKeyRQSUJBPFSUWQSA-MRXNPFEDSA-N
XLogP2.46
TPSA116.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[chloro(phenyl)methyl] 3-methylbutanoate
CID 172567471
benzhydryl 3-(4-hydroxyphenyl)-3-(1H-pyrrol-2-yl)propanoate
CID 57145205
benzhydryl 2-[(2-benzhydryloxy-2-oxoethyl)disulfanyl]acetate
CID 18965030
benzhydryl (2S)-2-hydroxy-4-methylpentanoate
CID 10266710
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate
CID 135831951
1-methoxy-4-methyl-1-phenylpentan-2-one
CID 86204563
[(R)-(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 54728548
[(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] 3-methylbutanoate
CID 146696440
benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166440077
benzhydryl 2-hydroxybut-2-enoate
CID 154093504
benzhydryl 2-(2,5-dioxopyrrol-1-yl)acetate
CID 101006718
1-O-benzhydryl 3-O-tert-butyl propanedioate
CID 71746700

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[(R)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-hydroxy-6-[(R)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 54728546) is 4-hydroxy-6-[(R)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-6-[(R)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-6-[(R)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid is CC(C)CC(=O)O[C@H](c1ccccc1)c1cc(O)c(C(=O)O)c(=O)[nH]1.
What is the InChIKey of 4-hydroxy-6-[(R)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is RQSUJBPFSUWQSA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19NO6/c1-10(2)8-14(21)25-16(11-6-4-3-5-7-11)12-9-13(20)15(18(23)24)17(22)19-12/h3-7,9-10,16H,8H2,1-2H3,(H,23,24)(H2,19,20,22)/t16-/m1/s1.
What are the key properties of 4-hydroxy-6-[(R)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
4-hydroxy-6-[(R)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 345.35 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[(R)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 54728546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).