3-[methyl-(1-methylpiperidin-3-yl)amino]prop-2-enoic acid

C10H18N2O2 — CID 79896605

IUPAC3-[methyl-(1-methylpiperidin-3-yl)amino]prop-2-enoic acid
SMILESCN1CCCC(N(C)C=CC(=O)O)C1
InChIInChI=1S/C10H18N2O2/c1-11-6-3-4-9(8-11)12(2)7-5-10(13)14/h5,7,9H,3-4,6,8H2,1-2H3,(H,13,14)
InChIKeyNHJAUDDWCPJILW-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.61
Rot. Bonds3

About 3-[methyl-(1-methylpiperidin-3-yl)amino]prop-2-enoic acid

3-[methyl-(1-methylpiperidin-3-yl)amino]prop-2-enoic acid (PubChem CID 79896605) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-[methyl-(1-methylpiperidin-3-yl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[methyl-(1-methylpiperidin-3-yl)amino]prop-2-enoic acid
PubChem CID79896605
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name3-[methyl-(1-methylpiperidin-3-yl)amino]prop-2-enoic acid
SMILESCN1CCCC(N(C)C=CC(=O)O)C1
InChIInChI=1S/C10H18N2O2/c1-11-6-3-4-9(8-11)12(2)7-5-10(13)14/h5,7,9H,3-4,6,8H2,1-2H3,(H,13,14)
InChIKeyNHJAUDDWCPJILW-UHFFFAOYSA-N
XLogP0.61
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.61
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-[methyl-(1-methylpiperidin-3-yl)amino]prop-2-enoic acid?
The IUPAC name of 3-[methyl-(1-methylpiperidin-3-yl)amino]prop-2-enoic acid (CID 79896605) is 3-[methyl-(1-methylpiperidin-3-yl)amino]prop-2-enoic acid.
What is the SMILES notation for 3-[methyl-(1-methylpiperidin-3-yl)amino]prop-2-enoic acid?
The canonical SMILES for 3-[methyl-(1-methylpiperidin-3-yl)amino]prop-2-enoic acid is CN1CCCC(N(C)C=CC(=O)O)C1.
What is the InChIKey of 3-[methyl-(1-methylpiperidin-3-yl)amino]prop-2-enoic acid?
The InChIKey is NHJAUDDWCPJILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-11-6-3-4-9(8-11)12(2)7-5-10(13)14/h5,7,9H,3-4,6,8H2,1-2H3,(H,13,14).
What are the key properties of 3-[methyl-(1-methylpiperidin-3-yl)amino]prop-2-enoic acid?
3-[methyl-(1-methylpiperidin-3-yl)amino]prop-2-enoic acid has a molecular weight of 198.27 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(1-methylpiperidin-3-yl)amino]prop-2-enoic acid is sourced from PubChem (CID 79896605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).