dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate

C10H11NO6 — CID 11687355

IUPACdimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)N1C(=O)C=CC1=O
InChIInChI=1S/C10H11NO6/c1-16-9(14)5-6(10(15)17-2)11-7(12)3-4-8(11)13/h3-4,6H,5H2,1-2H3/t6-/m0/s1
InChIKeyRFNGLVKUSRNTRE-LURJTMIESA-N
MW241.20 g/mol
LogP-0.98
Rot. Bonds4

About dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate

dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate (PubChem CID 11687355) has the molecular formula C10H11NO6 and a molecular weight of 241.20 g/mol. Its IUPAC name is dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate
PubChem CID11687355
Molecular FormulaC10H11NO6
Molecular Weight241.20 g/mol
Exact Mass241.06
IUPAC Namedimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)N1C(=O)C=CC1=O
InChIInChI=1S/C10H11NO6/c1-16-9(14)5-6(10(15)17-2)11-7(12)3-4-8(11)13/h3-4,6H,5H2,1-2H3/t6-/m0/s1
InChIKeyRFNGLVKUSRNTRE-LURJTMIESA-N
XLogP-0.98
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S)-2-[5,8-bis(2,5-dioxopyrrol-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]butanedioate
CID 58667812
dimethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanedioate
CID 163895362
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-4-oxobutanoic acid
CID 67414424
dimethyl 2-pyrrolidin-1-ylbutanedioate
CID 4892838
dimethyl (2S)-2-(2-propan-2-ylpyrrol-1-yl)butanedioate
CID 10777253
methyl 2-(2,5-dioxopyrrol-1-yl)-3-(1-methylindol-3-yl)propanoate
CID 162397715
dimethyl 2-imidazol-1-ylbutanedioate
CID 10081893
dimethyl (2S)-2-(5-aminotetrazol-1-yl)butanedioate
CID 71604483
dimethyl (2S)-2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-5-oxoimidazol-1-yl]butanedioate
CID 46242611
dimethyl 2-(4-methylpiperidin-1-yl)butanedioate
CID 18801785
3-[[2-carboxy-2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-2-(2,5-dioxopyrrol-1-yl)propanoic acid
CID 177180351
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate?
The IUPAC name of dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate (CID 11687355) is dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate.
What is the SMILES notation for dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate?
The canonical SMILES for dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate is COC(=O)C[C@@H](C(=O)OC)N1C(=O)C=CC1=O.
What is the InChIKey of dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate?
The InChIKey is RFNGLVKUSRNTRE-LURJTMIESA-N. The full InChI is InChI=1S/C10H11NO6/c1-16-9(14)5-6(10(15)17-2)11-7(12)3-4-8(11)13/h3-4,6H,5H2,1-2H3/t6-/m0/s1.
What are the key properties of dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate?
dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate has a molecular weight of 241.20 g/mol, XLogP of -0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate is sourced from PubChem (CID 11687355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).