(2S)-2-(2,5-dioxopyrrol-1-yl)-3-methoxypropanoic acid

C8H9NO5 — CID 82670718

IUPAC(2S)-2-(2,5-dioxopyrrol-1-yl)-3-methoxypropanoic acid
SMILESCOC[C@@H](C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C8H9NO5/c1-14-4-5(8(12)13)9-6(10)2-3-7(9)11/h2-3,5H,4H2,1H3,(H,12,13)/t5-/m0/s1
InChIKeyLLRIGYPWHYGMIP-YFKPBYRVSA-N
MW199.16 g/mol
LogP-0.99
Rot. Bonds4

About (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methoxypropanoic acid

(2S)-2-(2,5-dioxopyrrol-1-yl)-3-methoxypropanoic acid (PubChem CID 82670718) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,5-dioxopyrrol-1-yl)-3-methoxypropanoic acid
PubChem CID82670718
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name(2S)-2-(2,5-dioxopyrrol-1-yl)-3-methoxypropanoic acid
SMILESCOC[C@@H](C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C8H9NO5/c1-14-4-5(8(12)13)9-6(10)2-3-7(9)11/h2-3,5H,4H2,1H3,(H,12,13)/t5-/m0/s1
InChIKeyLLRIGYPWHYGMIP-YFKPBYRVSA-N
XLogP-0.99
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methoxypropanoic acid?
The IUPAC name of (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methoxypropanoic acid (CID 82670718) is (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methoxypropanoic acid.
What is the SMILES notation for (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methoxypropanoic acid?
The canonical SMILES for (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methoxypropanoic acid is COC[C@@H](C(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methoxypropanoic acid?
The InChIKey is LLRIGYPWHYGMIP-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H9NO5/c1-14-4-5(8(12)13)9-6(10)2-3-7(9)11/h2-3,5H,4H2,1H3,(H,12,13)/t5-/m0/s1.
What are the key properties of (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methoxypropanoic acid?
(2S)-2-(2,5-dioxopyrrol-1-yl)-3-methoxypropanoic acid has a molecular weight of 199.16 g/mol, XLogP of -0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methoxypropanoic acid is sourced from PubChem (CID 82670718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).