ethyl 2-[1-[4-fluoro-6-(3-hydroxyprop-1-ynyl)-2-methyl-3-pyridinyl]piperidin-3-yl]acetate

C18H23FN2O3 — CID 162729734

IUPACethyl 2-[1-[4-fluoro-6-(3-hydroxyprop-1-ynyl)-2-methyl-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(c2c(F)cc(C#CCO)nc2C)C1
InChIInChI=1S/C18H23FN2O3/c1-3-24-17(23)10-14-6-4-8-21(12-14)18-13(2)20-15(7-5-9-22)11-16(18)19/h11,14,22H,3-4,6,8-10,12H2,1-2H3
InChIKeyONNIVOPXQGVKOA-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.04
Rot. Bonds4

About ethyl 2-[1-[4-fluoro-6-(3-hydroxyprop-1-ynyl)-2-methyl-3-pyridinyl]piperidin-3-yl]acetate

ethyl 2-[1-[4-fluoro-6-(3-hydroxyprop-1-ynyl)-2-methyl-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 162729734) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is ethyl 2-[1-[4-fluoro-6-(3-hydroxyprop-1-ynyl)-2-methyl-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-fluoro-6-(3-hydroxyprop-1-ynyl)-2-methyl-3-pyridinyl]piperidin-3-yl]acetate
PubChem CID162729734
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Nameethyl 2-[1-[4-fluoro-6-(3-hydroxyprop-1-ynyl)-2-methyl-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(c2c(F)cc(C#CCO)nc2C)C1
InChIInChI=1S/C18H23FN2O3/c1-3-24-17(23)10-14-6-4-8-21(12-14)18-13(2)20-15(7-5-9-22)11-16(18)19/h11,14,22H,3-4,6,8-10,12H2,1-2H3
InChIKeyONNIVOPXQGVKOA-UHFFFAOYSA-N
XLogP2.04
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-fluoro-6-(3-hydroxyprop-1-ynyl)-2-methyl-3-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[4-fluoro-6-(3-hydroxyprop-1-ynyl)-2-methyl-3-pyridinyl]piperidin-3-yl]acetate (CID 162729734) is ethyl 2-[1-[4-fluoro-6-(3-hydroxyprop-1-ynyl)-2-methyl-3-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[4-fluoro-6-(3-hydroxyprop-1-ynyl)-2-methyl-3-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[4-fluoro-6-(3-hydroxyprop-1-ynyl)-2-methyl-3-pyridinyl]piperidin-3-yl]acetate is CCOC(=O)CC1CCCN(c2c(F)cc(C#CCO)nc2C)C1.
What is the InChIKey of ethyl 2-[1-[4-fluoro-6-(3-hydroxyprop-1-ynyl)-2-methyl-3-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is ONNIVOPXQGVKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-3-24-17(23)10-14-6-4-8-21(12-14)18-13(2)20-15(7-5-9-22)11-16(18)19/h11,14,22H,3-4,6,8-10,12H2,1-2H3.
What are the key properties of ethyl 2-[1-[4-fluoro-6-(3-hydroxyprop-1-ynyl)-2-methyl-3-pyridinyl]piperidin-3-yl]acetate?
ethyl 2-[1-[4-fluoro-6-(3-hydroxyprop-1-ynyl)-2-methyl-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 334.39 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-fluoro-6-(3-hydroxyprop-1-ynyl)-2-methyl-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 162729734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).