3-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid

C10H13NO4 — CID 43345952

IUPAC3-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid
SMILESCC1=CC(=O)N(C(C(=O)O)C(C)C)C1=O
InChIInChI=1S/C10H13NO4/c1-5(2)8(10(14)15)11-7(12)4-6(3)9(11)13/h4-5,8H,1-3H3,(H,14,15)
InChIKeySRUCSKJBEIVHCK-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.41
Rot. Bonds3

About 3-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid

3-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid (PubChem CID 43345952) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid
PubChem CID43345952
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name3-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid
SMILESCC1=CC(=O)N(C(C(=O)O)C(C)C)C1=O
InChIInChI=1S/C10H13NO4/c1-5(2)8(10(14)15)11-7(12)4-6(3)9(11)13/h4-5,8H,1-3H3,(H,14,15)
InChIKeySRUCSKJBEIVHCK-UHFFFAOYSA-N
XLogP0.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3-methylbutanoic acid
CID 16782869
2-(3-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid
CID 22403517
N-maleoyl-l-valine
CID 11651318
N-maleoyl isoleucine
CID 16790024
Maleimidobutyric acid
CID 22630718
N-(1-carboxypropyl)-(5h)-pyrrol-5-one
CID 129882545
N-acryloyl-N-methyl-l-valine
CID 162719603
2-(2,5-Dioxopyrrol-1-yl)-4-methylpentanoic acid
CID 319939
methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate
CID 11499467
(2S,3S)-2-(2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid
CID 11564732
2-(3,4-Dimethyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoic acid
CID 22114209
2-(3-Methyl-2,5-dioxopyrrol-1-yl)hexanoic acid
CID 22114214

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid (CID 43345952) is 3-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid is CC1=CC(=O)N(C(C(=O)O)C(C)C)C1=O.
What is the InChIKey of 3-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid?
The InChIKey is SRUCSKJBEIVHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-5(2)8(10(14)15)11-7(12)4-6(3)9(11)13/h4-5,8H,1-3H3,(H,14,15).
What are the key properties of 3-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid?
3-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid is sourced from PubChem (CID 43345952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).