3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]prop-2-enoic acid

C11H20N2O2 — CID 79896445

IUPAC3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]prop-2-enoic acid
SMILESCCN1CCCC1CN(C)C=CC(=O)O
InChIInChI=1S/C11H20N2O2/c1-3-13-7-4-5-10(13)9-12(2)8-6-11(14)15/h6,8,10H,3-5,7,9H2,1-2H3,(H,14,15)
InChIKeyOSUQGUVDFOAWKS-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.00
Rot. Bonds5

About 3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]prop-2-enoic acid

3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]prop-2-enoic acid (PubChem CID 79896445) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]prop-2-enoic acid
PubChem CID79896445
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]prop-2-enoic acid
SMILESCCN1CCCC1CN(C)C=CC(=O)O
InChIInChI=1S/C11H20N2O2/c1-3-13-7-4-5-10(13)9-12(2)8-6-11(14)15/h6,8,10H,3-5,7,9H2,1-2H3,(H,14,15)
InChIKeyOSUQGUVDFOAWKS-UHFFFAOYSA-N
XLogP1.00
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 ≤ 51.00
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 3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]prop-2-enoic acid?
The IUPAC name of 3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]prop-2-enoic acid (CID 79896445) is 3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]prop-2-enoic acid.
What is the SMILES notation for 3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]prop-2-enoic acid?
The canonical SMILES for 3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]prop-2-enoic acid is CCN1CCCC1CN(C)C=CC(=O)O.
What is the InChIKey of 3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]prop-2-enoic acid?
The InChIKey is OSUQGUVDFOAWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-3-13-7-4-5-10(13)9-12(2)8-6-11(14)15/h6,8,10H,3-5,7,9H2,1-2H3,(H,14,15).
What are the key properties of 3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]prop-2-enoic acid?
3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]prop-2-enoic acid has a molecular weight of 212.29 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]prop-2-enoic acid is sourced from PubChem (CID 79896445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).