3-[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]oxypropanoic acid

C15H29NO4 — CID 63905147

IUPAC3-[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]oxypropanoic acid
SMILESCC(C)CCOCCN1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C15H29NO4/c1-13(2)5-10-19-12-9-16-7-3-14(4-8-16)20-11-6-15(17)18/h13-14H,3-12H2,1-2H3,(H,17,18)
InChIKeyFMNBATNMXHOURP-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.00
Rot. Bonds10

About 3-[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]oxypropanoic acid

3-[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]oxypropanoic acid (PubChem CID 63905147) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]oxypropanoic acid
PubChem CID63905147
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Name3-[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]oxypropanoic acid
SMILESCC(C)CCOCCN1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C15H29NO4/c1-13(2)5-10-19-12-9-16-7-3-14(4-8-16)20-11-6-15(17)18/h13-14H,3-12H2,1-2H3,(H,17,18)
InChIKeyFMNBATNMXHOURP-UHFFFAOYSA-N
XLogP2.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2-aminoethyl)piperidin-4-yl]oxypropanoic acid
CID 63904578
2-[1-(4-methylpentyl)piperidin-4-yl]oxyacetic acid
CID 83158487
3-(1-pent-3-ynylpiperidin-4-yl)oxypropanoic acid
CID 104808769
2-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]oxyacetic acid
CID 104564872
1-[2-(3-methylbutoxy)ethyl]-4-(2-methylpropyl)piperidine
CID 176877129
2-[1-[2-(3-methylbutoxy)ethyl]piperidin-3-yl]acetic acid
CID 62691306
3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]oxypropanoic acid
CID 63902664
1-[2-[2-(3-methylbutoxy)ethoxy]ethyl]-4-(2-methylpropyl)piperidine
CID 169289973
4-(bromomethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine
CID 80676918
3-(1-but-2-ynylpiperidin-4-yl)oxypropanoic acid
CID 63903229
2-methyl-N-[[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]methyl]propan-1-amine
CID 62591338
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-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]oxypropanoic acid (CID 63905147) is 3-[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]oxypropanoic acid is CC(C)CCOCCN1CCC(OCCC(=O)O)CC1.
What is the InChIKey of 3-[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]oxypropanoic acid?
The InChIKey is FMNBATNMXHOURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-13(2)5-10-19-12-9-16-7-3-14(4-8-16)20-11-6-15(17)18/h13-14H,3-12H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]oxypropanoic acid?
3-[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]oxypropanoic acid has a molecular weight of 287.40 g/mol, XLogP of 2.00, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 63905147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).