3-(1-pent-3-ynylpiperidin-4-yl)oxypropanoic acid

C13H21NO3 — CID 104808769

IUPAC3-(1-pent-3-ynylpiperidin-4-yl)oxypropanoic acid
SMILESCC#CCCN1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C13H21NO3/c1-2-3-4-8-14-9-5-12(6-10-14)17-11-7-13(15)16/h12H,4-11H2,1H3,(H,15,16)
InChIKeyYVCLYYVCDCRERU-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.36
Rot. Bonds6

About 3-(1-pent-3-ynylpiperidin-4-yl)oxypropanoic acid

3-(1-pent-3-ynylpiperidin-4-yl)oxypropanoic acid (PubChem CID 104808769) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-(1-pent-3-ynylpiperidin-4-yl)oxypropanoic acid.

Molecular Properties

Compound Name3-(1-pent-3-ynylpiperidin-4-yl)oxypropanoic acid
PubChem CID104808769
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-(1-pent-3-ynylpiperidin-4-yl)oxypropanoic acid
SMILESCC#CCCN1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C13H21NO3/c1-2-3-4-8-14-9-5-12(6-10-14)17-11-7-13(15)16/h12H,4-11H2,1H3,(H,15,16)
InChIKeyYVCLYYVCDCRERU-UHFFFAOYSA-N
XLogP1.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.36
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-but-2-ynylpiperidin-4-yl)oxypropanoic acid
CID 63903229
3-[1-(2-aminoethyl)piperidin-4-yl]oxypropanoic acid
CID 63904578
3-[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]oxypropanoic acid
CID 63905147
3-[1-(methylcarbamoyl)piperidin-4-yl]oxypropanoic acid
CID 63874882
4-(2-carboxyethoxy)piperidine-1-carboxylic acid
CID 154257989
3-[4-(3-aminopropoxy)piperidin-1-yl]propanoic acid
CID 79737054
3-[1-(2-bromoprop-2-enyl)piperidin-4-yl]oxypropanoic acid
CID 63904193
3-[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65213724
3-cyclopentyloxypropanoic acid
CID 24706641
3-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65066006
3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]oxypropanoic acid
CID 63902664
3-[1-[2-(butylamino)-2-oxoethyl]piperidin-4-yl]oxypropanoic acid
CID 63904959

Frequently Asked Questions

What is the IUPAC name of 3-(1-pent-3-ynylpiperidin-4-yl)oxypropanoic acid?
The IUPAC name of 3-(1-pent-3-ynylpiperidin-4-yl)oxypropanoic acid (CID 104808769) is 3-(1-pent-3-ynylpiperidin-4-yl)oxypropanoic acid.
What is the SMILES notation for 3-(1-pent-3-ynylpiperidin-4-yl)oxypropanoic acid?
The canonical SMILES for 3-(1-pent-3-ynylpiperidin-4-yl)oxypropanoic acid is CC#CCCN1CCC(OCCC(=O)O)CC1.
What is the InChIKey of 3-(1-pent-3-ynylpiperidin-4-yl)oxypropanoic acid?
The InChIKey is YVCLYYVCDCRERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-2-3-4-8-14-9-5-12(6-10-14)17-11-7-13(15)16/h12H,4-11H2,1H3,(H,15,16).
What are the key properties of 3-(1-pent-3-ynylpiperidin-4-yl)oxypropanoic acid?
3-(1-pent-3-ynylpiperidin-4-yl)oxypropanoic acid has a molecular weight of 239.31 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pent-3-ynylpiperidin-4-yl)oxypropanoic acid is sourced from PubChem (CID 104808769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).