4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbut-2-enoic acid

C11H19NO3 — CID 77075290

IUPAC4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbut-2-enoic acid
SMILESCC(=CCN1CCCCC1CO)C(=O)O
InChIInChI=1S/C11H19NO3/c1-9(11(14)15)5-7-12-6-3-2-4-10(12)8-13/h5,10,13H,2-4,6-8H2,1H3,(H,14,15)
InChIKeyJVJJZOTWZGLNFN-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.86
Rot. Bonds4

About 4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbut-2-enoic acid

4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbut-2-enoic acid (PubChem CID 77075290) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbut-2-enoic acid
PubChem CID77075290
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbut-2-enoic acid
SMILESCC(=CCN1CCCCC1CO)C(=O)O
InChIInChI=1S/C11H19NO3/c1-9(11(14)15)5-7-12-6-3-2-4-10(12)8-13/h5,10,13H,2-4,6-8H2,1H3,(H,14,15)
InChIKeyJVJJZOTWZGLNFN-UHFFFAOYSA-N
XLogP0.86
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.86
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-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbut-2-enoic acid (CID 77075290) is 4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbut-2-enoic acid is CC(=CCN1CCCCC1CO)C(=O)O.
What is the InChIKey of 4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbut-2-enoic acid?
The InChIKey is JVJJZOTWZGLNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-9(11(14)15)5-7-12-6-3-2-4-10(12)8-13/h5,10,13H,2-4,6-8H2,1H3,(H,14,15).
What are the key properties of 4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbut-2-enoic acid?
4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbut-2-enoic acid has a molecular weight of 213.28 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 77075290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).