3-[(1-methylpyrrolidin-3-yl)amino]-2,3-dioxopropanoic acid

C8H12N2O4 — CID 131203416

IUPAC3-[(1-methylpyrrolidin-3-yl)amino]-2,3-dioxopropanoic acid
SMILESCN1CCC(NC(=O)C(=O)C(=O)O)C1
InChIInChI=1S/C8H12N2O4/c1-10-3-2-5(4-10)9-7(12)6(11)8(13)14/h5H,2-4H2,1H3,(H,9,12)(H,13,14)
InChIKeyHRWLVXIYGOPDSG-UHFFFAOYSA-N
MW200.19 g/mol
LogP-1.54
Rot. Bonds3

About 3-[(1-methylpyrrolidin-3-yl)amino]-2,3-dioxopropanoic acid

3-[(1-methylpyrrolidin-3-yl)amino]-2,3-dioxopropanoic acid (PubChem CID 131203416) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 3-[(1-methylpyrrolidin-3-yl)amino]-2,3-dioxopropanoic acid.

Molecular Properties

Compound Name3-[(1-methylpyrrolidin-3-yl)amino]-2,3-dioxopropanoic acid
PubChem CID131203416
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name3-[(1-methylpyrrolidin-3-yl)amino]-2,3-dioxopropanoic acid
SMILESCN1CCC(NC(=O)C(=O)C(=O)O)C1
InChIInChI=1S/C8H12N2O4/c1-10-3-2-5(4-10)9-7(12)6(11)8(13)14/h5H,2-4H2,1H3,(H,9,12)(H,13,14)
InChIKeyHRWLVXIYGOPDSG-UHFFFAOYSA-N
XLogP-1.54
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(1-methylpiperidin-4-yl)amino]-2-oxoacetic acid
CID 43444893
(Z)-2,3-dimethyl-4-[(1-methylpiperidin-3-yl)amino]-4-oxobut-2-enoic acid
CID 55169838
2-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]propanamide
CID 90442555
2,2-dimethyl-N-[(3S)-1-methylpyrrolidin-3-yl]propanamide
CID 58679843
[(3R)-1-methylpiperidin-3-yl]carbamic acid
CID 175691082
[(3S)-1-methylpiperidin-3-yl]carbamic acid
CID 172824480
1,1-dimethyl-3-(1-methylpyrrolidin-3-yl)urea
CID 18722887
(2R)-2-hydroxy-N-(1-methylpyrrolidin-3-yl)propanamide
CID 130918497
(Z)-2,3-dimethyl-4-[(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
CID 55168688
ethane;methoxymethane;N-(1-methylpyrrolidin-3-yl)acetamide
CID 169257856
2-amino-N-[(3S)-1-methylpyrrolidin-3-yl]propanamide
CID 121226101
5-[(1-methylpyrrolidin-3-yl)amino]-5-oxopentanoic acid
CID 61462313

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrrolidin-3-yl)amino]-2,3-dioxopropanoic acid?
The IUPAC name of 3-[(1-methylpyrrolidin-3-yl)amino]-2,3-dioxopropanoic acid (CID 131203416) is 3-[(1-methylpyrrolidin-3-yl)amino]-2,3-dioxopropanoic acid.
What is the SMILES notation for 3-[(1-methylpyrrolidin-3-yl)amino]-2,3-dioxopropanoic acid?
The canonical SMILES for 3-[(1-methylpyrrolidin-3-yl)amino]-2,3-dioxopropanoic acid is CN1CCC(NC(=O)C(=O)C(=O)O)C1.
What is the InChIKey of 3-[(1-methylpyrrolidin-3-yl)amino]-2,3-dioxopropanoic acid?
The InChIKey is HRWLVXIYGOPDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-10-3-2-5(4-10)9-7(12)6(11)8(13)14/h5H,2-4H2,1H3,(H,9,12)(H,13,14).
What are the key properties of 3-[(1-methylpyrrolidin-3-yl)amino]-2,3-dioxopropanoic acid?
3-[(1-methylpyrrolidin-3-yl)amino]-2,3-dioxopropanoic acid has a molecular weight of 200.19 g/mol, XLogP of -1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrolidin-3-yl)amino]-2,3-dioxopropanoic acid is sourced from PubChem (CID 131203416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).