3-(1-but-2-ynylpiperidin-4-yl)oxypropanoic acid

C12H19NO3 — CID 63903229

IUPAC3-(1-but-2-ynylpiperidin-4-yl)oxypropanoic acid
SMILESCC#CCN1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C12H19NO3/c1-2-3-7-13-8-4-11(5-9-13)16-10-6-12(14)15/h11H,4-10H2,1H3,(H,14,15)
InChIKeyWXWGZFOBNQWBHK-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.97
Rot. Bonds5

About 3-(1-but-2-ynylpiperidin-4-yl)oxypropanoic acid

3-(1-but-2-ynylpiperidin-4-yl)oxypropanoic acid (PubChem CID 63903229) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-(1-but-2-ynylpiperidin-4-yl)oxypropanoic acid.

Molecular Properties

Compound Name3-(1-but-2-ynylpiperidin-4-yl)oxypropanoic acid
PubChem CID63903229
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-(1-but-2-ynylpiperidin-4-yl)oxypropanoic acid
SMILESCC#CCN1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C12H19NO3/c1-2-3-7-13-8-4-11(5-9-13)16-10-6-12(14)15/h11H,4-10H2,1H3,(H,14,15)
InChIKeyWXWGZFOBNQWBHK-UHFFFAOYSA-N
XLogP0.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1-pent-3-ynylpiperidin-4-yl)oxypropanoic acid
CID 104808769
3-[1-(2-aminoethyl)piperidin-4-yl]oxypropanoic acid
CID 63904578
3-[1-(methylcarbamoyl)piperidin-4-yl]oxypropanoic acid
CID 63874882
4-(2-carboxyethoxy)piperidine-1-carboxylic acid
CID 154257989
3-[1-(2-bromoprop-2-enyl)piperidin-4-yl]oxypropanoic acid
CID 63904193
3-[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]oxypropanoic acid
CID 63905147
2-[1-(4,4-dimethylpent-2-ynyl)piperidin-4-yl]oxyacetic acid
CID 114190049
3-cyclopentyloxypropanoic acid
CID 24706641
3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]oxypropanoic acid
CID 63902664
3-[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65213724
3-[1-[2-(butylamino)-2-oxoethyl]piperidin-4-yl]oxypropanoic acid
CID 63904959
3-[1-[2-hydroxy-3-(2-methoxyethoxy)propyl]piperidin-4-yl]oxypropanoic acid
CID 106991448

Frequently Asked Questions

What is the IUPAC name of 3-(1-but-2-ynylpiperidin-4-yl)oxypropanoic acid?
The IUPAC name of 3-(1-but-2-ynylpiperidin-4-yl)oxypropanoic acid (CID 63903229) is 3-(1-but-2-ynylpiperidin-4-yl)oxypropanoic acid.
What is the SMILES notation for 3-(1-but-2-ynylpiperidin-4-yl)oxypropanoic acid?
The canonical SMILES for 3-(1-but-2-ynylpiperidin-4-yl)oxypropanoic acid is CC#CCN1CCC(OCCC(=O)O)CC1.
What is the InChIKey of 3-(1-but-2-ynylpiperidin-4-yl)oxypropanoic acid?
The InChIKey is WXWGZFOBNQWBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-3-7-13-8-4-11(5-9-13)16-10-6-12(14)15/h11H,4-10H2,1H3,(H,14,15).
What are the key properties of 3-(1-but-2-ynylpiperidin-4-yl)oxypropanoic acid?
3-(1-but-2-ynylpiperidin-4-yl)oxypropanoic acid has a molecular weight of 225.29 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-but-2-ynylpiperidin-4-yl)oxypropanoic acid is sourced from PubChem (CID 63903229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).