4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobut-2-enoic acid

C11H18N2O3 — CID 76923229

IUPAC4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobut-2-enoic acid
SMILESCN1CCC(CNC(=O)C=CC(=O)O)CC1
InChIInChI=1S/C11H18N2O3/c1-13-6-4-9(5-7-13)8-12-10(14)2-3-11(15)16/h2-3,9H,4-8H2,1H3,(H,12,14)(H,15,16)
InChIKeyISUAZZRXXYXGEK-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.09
Rot. Bonds4

About 4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobut-2-enoic acid

4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 76923229) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobut-2-enoic acid
PubChem CID76923229
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobut-2-enoic acid
SMILESCN1CCC(CNC(=O)C=CC(=O)O)CC1
InChIInChI=1S/C11H18N2O3/c1-13-6-4-9(5-7-13)8-12-10(14)2-3-11(15)16/h2-3,9H,4-8H2,1H3,(H,12,14)(H,15,16)
InChIKeyISUAZZRXXYXGEK-UHFFFAOYSA-N
XLogP0.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.09
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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Related Compounds

CID 76335410
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CID 6913277
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CID 2826391
CID 2826391
CID 5736819
CID 5736819
CID 5716807
CID 5716807
CID 121200919
CID 121200919
CID 121201043
CID 121201043
CID 5359179
CID 5359179
CID 5368003
CID 5368003
CID 95602
CID 95602
CID 18740218
CID 18740218
CID 68023739
CID 68023739

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobut-2-enoic acid (CID 76923229) is 4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobut-2-enoic acid is CN1CCC(CNC(=O)C=CC(=O)O)CC1.
What is the InChIKey of 4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is ISUAZZRXXYXGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-13-6-4-9(5-7-13)8-12-10(14)2-3-11(15)16/h2-3,9H,4-8H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobut-2-enoic acid?
4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76923229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).