4-(3-hydroxy-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid

C11H19NO3 — CID 102959453

IUPAC4-(3-hydroxy-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCC(C)C(O)C1
InChIInChI=1S/C11H19NO3/c1-8(5-11(14)15)6-12-4-3-9(2)10(13)7-12/h5,9-10,13H,3-4,6-7H2,1-2H3,(H,14,15)
InChIKeyXXEDVBCTELZMKU-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.72
Rot. Bonds3

About 4-(3-hydroxy-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid

4-(3-hydroxy-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid (PubChem CID 102959453) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-(3-hydroxy-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(3-hydroxy-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid
PubChem CID102959453
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name4-(3-hydroxy-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCC(C)C(O)C1
InChIInChI=1S/C11H19NO3/c1-8(5-11(14)15)6-12-4-3-9(2)10(13)7-12/h5,9-10,13H,3-4,6-7H2,1-2H3,(H,14,15)
InChIKeyXXEDVBCTELZMKU-UHFFFAOYSA-N
XLogP0.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.72
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

4-(3,4-dihydroxypyrrolidin-1-yl)-3-methylbut-2-enoic acid
CID 106670177
2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]prop-2-enoic acid
CID 102959425
4-(3-aminopiperidin-1-yl)-3-methylbut-2-enoic acid
CID 77006059
1-(azetidin-1-yl)-2-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103898098
(E)-3-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoic acid
CID 55237498
3-methyl-4-[4-(methylcarbamoyl)piperidin-1-yl]but-2-enoic acid
CID 77005834
4-[3-(methoxymethyl)piperidin-1-yl]-3-methylbut-2-enoic acid
CID 106587562
N-ethyl-2-(3-hydroxy-4-methylpiperidin-1-yl)-N-(2-methylprop-2-enyl)acetamide
CID 113348089
2-(3-hydroxy-4-methylpiperidin-1-yl)-N-(methylcarbamoyl)acetamide
CID 103898599
2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]acetic acid
CID 129381021
2-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]acetic acid
CID 129445651
N-(ethylcarbamoyl)-2-(3-hydroxy-4-methylpiperidin-1-yl)acetamide
CID 103898104

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(3-hydroxy-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid (CID 102959453) is 4-(3-hydroxy-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(3-hydroxy-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(3-hydroxy-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CN1CCC(C)C(O)C1.
What is the InChIKey of 4-(3-hydroxy-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is XXEDVBCTELZMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-8(5-11(14)15)6-12-4-3-9(2)10(13)7-12/h5,9-10,13H,3-4,6-7H2,1-2H3,(H,14,15).
What are the key properties of 4-(3-hydroxy-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid?
4-(3-hydroxy-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 213.28 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 102959453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).