methyl 7-[3-fluoro-3-(hydroxymethyl)piperidin-1-yl]heptanoate

C14H26FNO3 — CID 176680320

IUPACmethyl 7-[3-fluoro-3-(hydroxymethyl)piperidin-1-yl]heptanoate
SMILESCOC(=O)CCCCCCN1CCCC(F)(CO)C1
InChIInChI=1S/C14H26FNO3/c1-19-13(18)7-4-2-3-5-9-16-10-6-8-14(15,11-16)12-17/h17H,2-12H2,1H3
InChIKeyAXSNESSYQVKSIS-UHFFFAOYSA-N
MW275.36 g/mol
LogP1.91
Rot. Bonds8

About methyl 7-[3-fluoro-3-(hydroxymethyl)piperidin-1-yl]heptanoate

methyl 7-[3-fluoro-3-(hydroxymethyl)piperidin-1-yl]heptanoate (PubChem CID 176680320) has the molecular formula C14H26FNO3 and a molecular weight of 275.36 g/mol. Its IUPAC name is methyl 7-[3-fluoro-3-(hydroxymethyl)piperidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[3-fluoro-3-(hydroxymethyl)piperidin-1-yl]heptanoate
PubChem CID176680320
Molecular FormulaC14H26FNO3
Molecular Weight275.36 g/mol
Exact Mass275.19
IUPAC Namemethyl 7-[3-fluoro-3-(hydroxymethyl)piperidin-1-yl]heptanoate
SMILESCOC(=O)CCCCCCN1CCCC(F)(CO)C1
InChIInChI=1S/C14H26FNO3/c1-19-13(18)7-4-2-3-5-9-16-10-6-8-14(15,11-16)12-17/h17H,2-12H2,1H3
InChIKeyAXSNESSYQVKSIS-UHFFFAOYSA-N
XLogP1.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.91
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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Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-fluoro-3-(hydroxymethyl)piperidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[3-fluoro-3-(hydroxymethyl)piperidin-1-yl]heptanoate (CID 176680320) is methyl 7-[3-fluoro-3-(hydroxymethyl)piperidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[3-fluoro-3-(hydroxymethyl)piperidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[3-fluoro-3-(hydroxymethyl)piperidin-1-yl]heptanoate is COC(=O)CCCCCCN1CCCC(F)(CO)C1.
What is the InChIKey of methyl 7-[3-fluoro-3-(hydroxymethyl)piperidin-1-yl]heptanoate?
The InChIKey is AXSNESSYQVKSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26FNO3/c1-19-13(18)7-4-2-3-5-9-16-10-6-8-14(15,11-16)12-17/h17H,2-12H2,1H3.
What are the key properties of methyl 7-[3-fluoro-3-(hydroxymethyl)piperidin-1-yl]heptanoate?
methyl 7-[3-fluoro-3-(hydroxymethyl)piperidin-1-yl]heptanoate has a molecular weight of 275.36 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-fluoro-3-(hydroxymethyl)piperidin-1-yl]heptanoate is sourced from PubChem (CID 176680320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).