4-[methyl(piperidin-4-yl)amino]but-2-enoic acid

C10H18N2O2 — CID 76941089

IUPAC4-[methyl(piperidin-4-yl)amino]but-2-enoic acid
SMILESCN(CC=CC(=O)O)C1CCNCC1
InChIInChI=1S/C10H18N2O2/c1-12(8-2-3-10(13)14)9-4-6-11-7-5-9/h2-3,9,11H,4-8H2,1H3,(H,13,14)
InChIKeyMQJIUTNWZPDFPV-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.31
Rot. Bonds4

About 4-[methyl(piperidin-4-yl)amino]but-2-enoic acid

4-[methyl(piperidin-4-yl)amino]but-2-enoic acid (PubChem CID 76941089) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 4-[methyl(piperidin-4-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[methyl(piperidin-4-yl)amino]but-2-enoic acid
PubChem CID76941089
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name4-[methyl(piperidin-4-yl)amino]but-2-enoic acid
SMILESCN(CC=CC(=O)O)C1CCNCC1
InChIInChI=1S/C10H18N2O2/c1-12(8-2-3-10(13)14)9-4-6-11-7-5-9/h2-3,9,11H,4-8H2,1H3,(H,13,14)
InChIKeyMQJIUTNWZPDFPV-UHFFFAOYSA-N
XLogP0.31
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.31
H-Bond Donors ≤ 52
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(piperidin-4-yl)amino]but-2-enoic acid?
The IUPAC name of 4-[methyl(piperidin-4-yl)amino]but-2-enoic acid (CID 76941089) is 4-[methyl(piperidin-4-yl)amino]but-2-enoic acid.
What is the SMILES notation for 4-[methyl(piperidin-4-yl)amino]but-2-enoic acid?
The canonical SMILES for 4-[methyl(piperidin-4-yl)amino]but-2-enoic acid is CN(CC=CC(=O)O)C1CCNCC1.
What is the InChIKey of 4-[methyl(piperidin-4-yl)amino]but-2-enoic acid?
The InChIKey is MQJIUTNWZPDFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-12(8-2-3-10(13)14)9-4-6-11-7-5-9/h2-3,9,11H,4-8H2,1H3,(H,13,14).
What are the key properties of 4-[methyl(piperidin-4-yl)amino]but-2-enoic acid?
4-[methyl(piperidin-4-yl)amino]but-2-enoic acid has a molecular weight of 198.27 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(piperidin-4-yl)amino]but-2-enoic acid is sourced from PubChem (CID 76941089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).