ethyl 7-[3-fluoro-5-(hydroxymethyl)-3,5-dimethylpiperidin-1-yl]heptanoate

C17H32FNO3 — CID 176680370

IUPACethyl 7-[3-fluoro-5-(hydroxymethyl)-3,5-dimethylpiperidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1CC(C)(F)CC(C)(CO)C1
InChIInChI=1S/C17H32FNO3/c1-4-22-15(21)9-7-5-6-8-10-19-12-16(2,14-20)11-17(3,18)13-19/h20H,4-14H2,1-3H3
InChIKeyAHPYYBLSIYKRKR-UHFFFAOYSA-N
MW317.45 g/mol
LogP2.93
Rot. Bonds9

About ethyl 7-[3-fluoro-5-(hydroxymethyl)-3,5-dimethylpiperidin-1-yl]heptanoate

ethyl 7-[3-fluoro-5-(hydroxymethyl)-3,5-dimethylpiperidin-1-yl]heptanoate (PubChem CID 176680370) has the molecular formula C17H32FNO3 and a molecular weight of 317.45 g/mol. Its IUPAC name is ethyl 7-[3-fluoro-5-(hydroxymethyl)-3,5-dimethylpiperidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[3-fluoro-5-(hydroxymethyl)-3,5-dimethylpiperidin-1-yl]heptanoate
PubChem CID176680370
Molecular FormulaC17H32FNO3
Molecular Weight317.45 g/mol
Exact Mass317.24
IUPAC Nameethyl 7-[3-fluoro-5-(hydroxymethyl)-3,5-dimethylpiperidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1CC(C)(F)CC(C)(CO)C1
InChIInChI=1S/C17H32FNO3/c1-4-22-15(21)9-7-5-6-8-10-19-12-16(2,14-20)11-17(3,18)13-19/h20H,4-14H2,1-3H3
InChIKeyAHPYYBLSIYKRKR-UHFFFAOYSA-N
XLogP2.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 52.93
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 ethyl 7-[3-fluoro-5-(hydroxymethyl)-3,5-dimethylpiperidin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[3-fluoro-5-(hydroxymethyl)-3,5-dimethylpiperidin-1-yl]heptanoate (CID 176680370) is ethyl 7-[3-fluoro-5-(hydroxymethyl)-3,5-dimethylpiperidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[3-fluoro-5-(hydroxymethyl)-3,5-dimethylpiperidin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[3-fluoro-5-(hydroxymethyl)-3,5-dimethylpiperidin-1-yl]heptanoate is CCOC(=O)CCCCCCN1CC(C)(F)CC(C)(CO)C1.
What is the InChIKey of ethyl 7-[3-fluoro-5-(hydroxymethyl)-3,5-dimethylpiperidin-1-yl]heptanoate?
The InChIKey is AHPYYBLSIYKRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32FNO3/c1-4-22-15(21)9-7-5-6-8-10-19-12-16(2,14-20)11-17(3,18)13-19/h20H,4-14H2,1-3H3.
What are the key properties of ethyl 7-[3-fluoro-5-(hydroxymethyl)-3,5-dimethylpiperidin-1-yl]heptanoate?
ethyl 7-[3-fluoro-5-(hydroxymethyl)-3,5-dimethylpiperidin-1-yl]heptanoate has a molecular weight of 317.45 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-fluoro-5-(hydroxymethyl)-3,5-dimethylpiperidin-1-yl]heptanoate is sourced from PubChem (CID 176680370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).