3-[(2S)-2-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid

C7H9NO4 — CID 118567750

IUPAC3-[(2S)-2-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C=C[C@@H]1O
InChIInChI=1S/C7H9NO4/c9-5-1-2-6(10)8(5)4-3-7(11)12/h1-2,5,9H,3-4H2,(H,11,12)/t5-/m0/s1
InChIKeyNBTFHKUYNXFRIZ-YFKPBYRVSA-N
MW171.15 g/mol
LogP-0.82
Rot. Bonds3

About 3-[(2S)-2-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid

3-[(2S)-2-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid (PubChem CID 118567750) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-2-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid
PubChem CID118567750
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name3-[(2S)-2-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C=C[C@@H]1O
InChIInChI=1S/C7H9NO4/c9-5-1-2-6(10)8(5)4-3-7(11)12/h1-2,5,9H,3-4H2,(H,11,12)/t5-/m0/s1
InChIKeyNBTFHKUYNXFRIZ-YFKPBYRVSA-N
XLogP-0.82
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-Dihydropyrrole-1,3-dicarboxylic acid
CID 18463030
3-(3-oxo-6H-oxazin-2-yl)propanoic acid
CID 89159227
3-(5-oxo-2H-pyrrol-1-yl)propanoic acid
CID 89159333
3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoic acid
CID 122434138
4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoic acid
CID 126489101
3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2-methylpropanoic acid
CID 129029723
(2S)-1-(3,3-dihydroxypropyl)-2-hydroxy-2H-pyrrol-5-one
CID 129196502
3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoic acid
CID 137446034
2-[(2,5-Dioxopyrrol-1-yl)methyl]prop-2-enoic acid
CID 141351697
1-Methoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 154274717
3-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propoxy]propanoic acid
CID 156225974
methyl 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoate
CID 163861165

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[(2S)-2-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid (CID 118567750) is 3-[(2S)-2-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-2-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-2-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid is O=C(O)CCN1C(=O)C=C[C@@H]1O.
What is the InChIKey of 3-[(2S)-2-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The InChIKey is NBTFHKUYNXFRIZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H9NO4/c9-5-1-2-6(10)8(5)4-3-7(11)12/h1-2,5,9H,3-4H2,(H,11,12)/t5-/m0/s1.
What are the key properties of 3-[(2S)-2-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid?
3-[(2S)-2-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid has a molecular weight of 171.15 g/mol, XLogP of -0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 118567750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).