2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]acetic acid

C14H27NO4 — CID 107263568

IUPAC2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]acetic acid
SMILESCCCCOCC(O)CN1CCCC(CC(=O)O)C1
InChIInChI=1S/C14H27NO4/c1-2-3-7-19-11-13(16)10-15-6-4-5-12(9-15)8-14(17)18/h12-13,16H,2-11H2,1H3,(H,17,18)
InChIKeyJHTBIUQJMFRFTP-UHFFFAOYSA-N
MW273.37 g/mol
LogP1.35
Rot. Bonds9

About 2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]acetic acid

2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]acetic acid (PubChem CID 107263568) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is 2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]acetic acid
PubChem CID107263568
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]acetic acid
SMILESCCCCOCC(O)CN1CCCC(CC(=O)O)C1
InChIInChI=1S/C14H27NO4/c1-2-3-7-19-11-13(16)10-15-6-4-5-12(9-15)8-14(17)18/h12-13,16H,2-11H2,1H3,(H,17,18)
InChIKeyJHTBIUQJMFRFTP-UHFFFAOYSA-N
XLogP1.35
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-3-[3-[(2-methylpropylamino)methyl]piperidin-1-yl]propan-2-ol
CID 107264400
1-butoxy-3-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]propan-2-ol
CID 107264161
1-butoxy-3-[3-[(tert-butylamino)methyl]piperidin-1-yl]propan-2-ol
CID 107264399
2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]-2-methylpropanoic acid
CID 107263626
1-(3-butoxy-2-hydroxypropyl)-N-methylpiperidine-3-carboxamide
CID 107263994
1-butoxy-3-[3-(dimethylamino)piperidin-1-yl]propan-2-ol
CID 107263914
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol
CID 107263746
2-(1-decylpiperidin-3-yl)acetic acid
CID 62689590
2-[(3R)-1-(2-methylpropyl)piperidin-3-yl]acetic acid
CID 86324356
1-butoxy-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-2-ol
CID 107264166
1-butoxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-2-ol
CID 107263942
1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde
CID 107264386

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]acetic acid (CID 107263568) is 2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]acetic acid is CCCCOCC(O)CN1CCCC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]acetic acid?
The InChIKey is JHTBIUQJMFRFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-2-3-7-19-11-13(16)10-15-6-4-5-12(9-15)8-14(17)18/h12-13,16H,2-11H2,1H3,(H,17,18).
What are the key properties of 2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]acetic acid?
2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]acetic acid has a molecular weight of 273.37 g/mol, XLogP of 1.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 107263568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).