methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-hydroxypropanoate

C8H9NO5 — CID 101212710

IUPACmethyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)N1C(=O)C=CC1=O
InChIInChI=1S/C8H9NO5/c1-14-8(13)5(4-10)9-6(11)2-3-7(9)12/h2-3,5,10H,4H2,1H3/t5-/m0/s1
InChIKeyJGYWQBAXKBUNHT-YFKPBYRVSA-N
MW199.16 g/mol
LogP-1.55
Rot. Bonds3

About methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-hydroxypropanoate

methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-hydroxypropanoate (PubChem CID 101212710) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-hydroxypropanoate
PubChem CID101212710
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Namemethyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)N1C(=O)C=CC1=O
InChIInChI=1S/C8H9NO5/c1-14-8(13)5(4-10)9-6(11)2-3-7(9)12/h2-3,5,10H,4H2,1H3/t5-/m0/s1
InChIKeyJGYWQBAXKBUNHT-YFKPBYRVSA-N
XLogP-1.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethoxy)propanoic acid
CID 21881065
Mal-PEG2-acid
CID 68028837
1-O-ethyl 3-O-fluoro 2-[[(E)-but-2-enoyl]-methylamino]propanedioate
CID 142283847
2-(2,5-Dioxopyrrol-1-yl)-3-hydroxypropanoic acid
CID 19783557
(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl) methyl propionate
CID 21880401
Ethyl 2-(2,5-dioxopyrrol-1-yl)propanoate
CID 21880422
Propyl 2-(2,5-dioxopyrrol-1-yl)propanoate
CID 21880427
Butyl 2-(2,5-dioxopyrrol-1-yl)propanoate
CID 21880430
4-Prop-2-enoylmorpholine-3-carboxylic acid
CID 65548163
Maleimido-tri(ethylene glycol)-propionic acid
CID 70980870
2-(2,5-Dioxopyrrol-1-yl)-3-methoxypropanoic acid
CID 81078763
(2S)-2-(2,5-dioxopyrrol-1-yl)-3-methoxypropanoic acid
CID 82670718

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-hydroxypropanoate (CID 101212710) is methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-hydroxypropanoate is COC(=O)[C@H](CO)N1C(=O)C=CC1=O.
What is the InChIKey of methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-hydroxypropanoate?
The InChIKey is JGYWQBAXKBUNHT-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H9NO5/c1-14-8(13)5(4-10)9-6(11)2-3-7(9)12/h2-3,5,10H,4H2,1H3/t5-/m0/s1.
What are the key properties of methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-hydroxypropanoate?
methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-hydroxypropanoate has a molecular weight of 199.16 g/mol, XLogP of -1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-hydroxypropanoate is sourced from PubChem (CID 101212710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).