4-[(1,2-dimethylpiperidin-4-yl)amino]-3-methylbut-2-enoic acid

C12H22N2O2 — CID 103260579

IUPAC4-[(1,2-dimethylpiperidin-4-yl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC1CCN(C)C(C)C1
InChIInChI=1S/C12H22N2O2/c1-9(6-12(15)16)8-13-11-4-5-14(3)10(2)7-11/h6,10-11,13H,4-5,7-8H2,1-3H3,(H,15,16)
InChIKeyFINXUCRTYOWIAO-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.09
Rot. Bonds4

About 4-[(1,2-dimethylpiperidin-4-yl)amino]-3-methylbut-2-enoic acid

4-[(1,2-dimethylpiperidin-4-yl)amino]-3-methylbut-2-enoic acid (PubChem CID 103260579) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-[(1,2-dimethylpiperidin-4-yl)amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,2-dimethylpiperidin-4-yl)amino]-3-methylbut-2-enoic acid
PubChem CID103260579
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name4-[(1,2-dimethylpiperidin-4-yl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC1CCN(C)C(C)C1
InChIInChI=1S/C12H22N2O2/c1-9(6-12(15)16)8-13-11-4-5-14(3)10(2)7-11/h6,10-11,13H,4-5,7-8H2,1-3H3,(H,15,16)
InChIKeyFINXUCRTYOWIAO-UHFFFAOYSA-N
XLogP1.09
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.09
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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Frequently Asked Questions

What is the IUPAC name of 4-[(1,2-dimethylpiperidin-4-yl)amino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[(1,2-dimethylpiperidin-4-yl)amino]-3-methylbut-2-enoic acid (CID 103260579) is 4-[(1,2-dimethylpiperidin-4-yl)amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(1,2-dimethylpiperidin-4-yl)amino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[(1,2-dimethylpiperidin-4-yl)amino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNC1CCN(C)C(C)C1.
What is the InChIKey of 4-[(1,2-dimethylpiperidin-4-yl)amino]-3-methylbut-2-enoic acid?
The InChIKey is FINXUCRTYOWIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9(6-12(15)16)8-13-11-4-5-14(3)10(2)7-11/h6,10-11,13H,4-5,7-8H2,1-3H3,(H,15,16).
What are the key properties of 4-[(1,2-dimethylpiperidin-4-yl)amino]-3-methylbut-2-enoic acid?
4-[(1,2-dimethylpiperidin-4-yl)amino]-3-methylbut-2-enoic acid has a molecular weight of 226.32 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,2-dimethylpiperidin-4-yl)amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103260579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).