5-hydroxy-4-oxo-1-[[(2S)-1-phenacyloxycarbonylpyrrolidin-2-yl]methyl]pyridine-3-carboxylic acid

C20H20N2O7 — CID 58067632

IUPAC5-hydroxy-4-oxo-1-[[(2S)-1-phenacyloxycarbonylpyrrolidin-2-yl]methyl]pyridine-3-carboxylic acid
SMILESO=C(COC(=O)N1CCC[C@H]1Cn1cc(O)c(=O)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C20H20N2O7/c23-16-11-21(10-15(18(16)25)19(26)27)9-14-7-4-8-22(14)20(28)29-12-17(24)13-5-2-1-3-6-13/h1-3,5-6,10-11,14,23H,4,7-9,12H2,(H,26,27)/t14-/m0/s1
InChIKeyJSNJOFYSFJLFNK-AWEZNQCLSA-N
MW400.39 g/mol
LogP1.74
Rot. Bonds6

About 5-hydroxy-4-oxo-1-[[(2S)-1-phenacyloxycarbonylpyrrolidin-2-yl]methyl]pyridine-3-carboxylic acid

5-hydroxy-4-oxo-1-[[(2S)-1-phenacyloxycarbonylpyrrolidin-2-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 58067632) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is 5-hydroxy-4-oxo-1-[[(2S)-1-phenacyloxycarbonylpyrrolidin-2-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-4-oxo-1-[[(2S)-1-phenacyloxycarbonylpyrrolidin-2-yl]methyl]pyridine-3-carboxylic acid
PubChem CID58067632
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name5-hydroxy-4-oxo-1-[[(2S)-1-phenacyloxycarbonylpyrrolidin-2-yl]methyl]pyridine-3-carboxylic acid
SMILESO=C(COC(=O)N1CCC[C@H]1Cn1cc(O)c(=O)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C20H20N2O7/c23-16-11-21(10-15(18(16)25)19(26)27)9-14-7-4-8-22(14)20(28)29-12-17(24)13-5-2-1-3-6-13/h1-3,5-6,10-11,14,23H,4,7-9,12H2,(H,26,27)/t14-/m0/s1
InChIKeyJSNJOFYSFJLFNK-AWEZNQCLSA-N
XLogP1.74
TPSA126.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-oxo-1-[[(2S)-1-phenacyloxycarbonylpyrrolidin-2-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-hydroxy-4-oxo-1-[[(2S)-1-phenacyloxycarbonylpyrrolidin-2-yl]methyl]pyridine-3-carboxylic acid (CID 58067632) is 5-hydroxy-4-oxo-1-[[(2S)-1-phenacyloxycarbonylpyrrolidin-2-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-hydroxy-4-oxo-1-[[(2S)-1-phenacyloxycarbonylpyrrolidin-2-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-hydroxy-4-oxo-1-[[(2S)-1-phenacyloxycarbonylpyrrolidin-2-yl]methyl]pyridine-3-carboxylic acid is O=C(COC(=O)N1CCC[C@H]1Cn1cc(O)c(=O)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 5-hydroxy-4-oxo-1-[[(2S)-1-phenacyloxycarbonylpyrrolidin-2-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is JSNJOFYSFJLFNK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N2O7/c23-16-11-21(10-15(18(16)25)19(26)27)9-14-7-4-8-22(14)20(28)29-12-17(24)13-5-2-1-3-6-13/h1-3,5-6,10-11,14,23H,4,7-9,12H2,(H,26,27)/t14-/m0/s1.
What are the key properties of 5-hydroxy-4-oxo-1-[[(2S)-1-phenacyloxycarbonylpyrrolidin-2-yl]methyl]pyridine-3-carboxylic acid?
5-hydroxy-4-oxo-1-[[(2S)-1-phenacyloxycarbonylpyrrolidin-2-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 400.39 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-oxo-1-[[(2S)-1-phenacyloxycarbonylpyrrolidin-2-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 58067632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).