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

C19H25FN2O3 — CID 162729777

IUPACethyl 2-[1-[2-ethyl-4-fluoro-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(c2c(F)cc(C#CCO)nc2CC)C1
InChIInChI=1S/C19H25FN2O3/c1-3-17-19(16(20)12-15(21-17)8-6-10-23)22-9-5-7-14(13-22)11-18(24)25-4-2/h12,14,23H,3-5,7,9-11,13H2,1-2H3
InChIKeyTWLULVHGESIQHI-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.30
Rot. Bonds5

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

ethyl 2-[1-[2-ethyl-4-fluoro-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 162729777) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is ethyl 2-[1-[2-ethyl-4-fluoro-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[2-ethyl-4-fluoro-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]piperidin-3-yl]acetate
PubChem CID162729777
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Nameethyl 2-[1-[2-ethyl-4-fluoro-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(c2c(F)cc(C#CCO)nc2CC)C1
InChIInChI=1S/C19H25FN2O3/c1-3-17-19(16(20)12-15(21-17)8-6-10-23)22-9-5-7-14(13-22)11-18(24)25-4-2/h12,14,23H,3-5,7,9-11,13H2,1-2H3
InChIKeyTWLULVHGESIQHI-UHFFFAOYSA-N
XLogP2.30
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.30
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-[2-ethyl-4-fluoro-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[2-ethyl-4-fluoro-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]piperidin-3-yl]acetate (CID 162729777) is ethyl 2-[1-[2-ethyl-4-fluoro-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[2-ethyl-4-fluoro-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[2-ethyl-4-fluoro-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]piperidin-3-yl]acetate is CCOC(=O)CC1CCCN(c2c(F)cc(C#CCO)nc2CC)C1.
What is the InChIKey of ethyl 2-[1-[2-ethyl-4-fluoro-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is TWLULVHGESIQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-3-17-19(16(20)12-15(21-17)8-6-10-23)22-9-5-7-14(13-22)11-18(24)25-4-2/h12,14,23H,3-5,7,9-11,13H2,1-2H3.
What are the key properties of ethyl 2-[1-[2-ethyl-4-fluoro-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]piperidin-3-yl]acetate?
ethyl 2-[1-[2-ethyl-4-fluoro-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 348.42 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-ethyl-4-fluoro-6-(3-hydroxyprop-1-ynyl)-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 162729777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).