4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid

C11H20N2O2 — CID 76993498

IUPAC4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid
SMILESCN(CC=CC(=O)O)CC1CCN(C)C1
InChIInChI=1S/C11H20N2O2/c1-12(6-3-4-11(14)15)8-10-5-7-13(2)9-10/h3-4,10H,5-9H2,1-2H3,(H,14,15)
InChIKeyGQKUEZYPOGZFJD-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.51
Rot. Bonds5

About 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid

4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid (PubChem CID 76993498) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid
PubChem CID76993498
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid
SMILESCN(CC=CC(=O)O)CC1CCN(C)C1
InChIInChI=1S/C11H20N2O2/c1-12(6-3-4-11(14)15)8-10-5-7-13(2)9-10/h3-4,10H,5-9H2,1-2H3,(H,14,15)
InChIKeyGQKUEZYPOGZFJD-UHFFFAOYSA-N
XLogP0.51
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid?
The IUPAC name of 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid (CID 76993498) is 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid.
What is the SMILES notation for 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid?
The canonical SMILES for 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid is CN(CC=CC(=O)O)CC1CCN(C)C1.
What is the InChIKey of 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid?
The InChIKey is GQKUEZYPOGZFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-12(6-3-4-11(14)15)8-10-5-7-13(2)9-10/h3-4,10H,5-9H2,1-2H3,(H,14,15).
What are the key properties of 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid?
4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid has a molecular weight of 212.29 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid is sourced from PubChem (CID 76993498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).