4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-methylbut-2-enoic acid

C13H24N2O2 — CID 79319274

IUPAC4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-methylbut-2-enoic acid
SMILESCCN1CCCC1CN(C)CC(C)=CC(=O)O
InChIInChI=1S/C13H24N2O2/c1-4-15-7-5-6-12(15)10-14(3)9-11(2)8-13(16)17/h8,12H,4-7,9-10H2,1-3H3,(H,16,17)
InChIKeyLFFMCVKTDLVDGP-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.43
Rot. Bonds6

About 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-methylbut-2-enoic acid

4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-methylbut-2-enoic acid (PubChem CID 79319274) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-methylbut-2-enoic acid
PubChem CID79319274
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-methylbut-2-enoic acid
SMILESCCN1CCCC1CN(C)CC(C)=CC(=O)O
InChIInChI=1S/C13H24N2O2/c1-4-15-7-5-6-12(15)10-14(3)9-11(2)8-13(16)17/h8,12H,4-7,9-10H2,1-3H3,(H,16,17)
InChIKeyLFFMCVKTDLVDGP-UHFFFAOYSA-N
XLogP1.43
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.43
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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Related Compounds

4-[[(2S)-1-ethylpyrrolidin-2-yl]methyl-methylamino]butanoic acid
CID 124511772
4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbut-2-enoic acid
CID 103236006
2-amino-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propanoic acid
CID 79319869
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpyrrolidine-1-carboxamide
CID 113248160
4-(2-ethylpyrrolidin-1-yl)-3-methylbut-2-enoic acid
CID 77005923
N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-2-methylidenepropane-1,3-diamine
CID 103070927
1-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-2-methylpropan-2-ol
CID 112734110
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]ethanone
CID 79318675
2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]benzoic acid
CID 79319788
2-(cyclopropylamino)-3-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]propanoic acid
CID 79315091
3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 79308778
N-[(1-ethylpyrrolidin-2-yl)methyl]-N,2,2-trimethylpropanamide
CID 79312453

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-methylbut-2-enoic acid (CID 79319274) is 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-methylbut-2-enoic acid is CCN1CCCC1CN(C)CC(C)=CC(=O)O.
What is the InChIKey of 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-methylbut-2-enoic acid?
The InChIKey is LFFMCVKTDLVDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-4-15-7-5-6-12(15)10-14(3)9-11(2)8-13(16)17/h8,12H,4-7,9-10H2,1-3H3,(H,16,17).
What are the key properties of 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-methylbut-2-enoic acid?
4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-methylbut-2-enoic acid has a molecular weight of 240.35 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 79319274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).