ethyl 3-(5-fluoro-2-pyridinyl)-3-hydroxy-2,2-dimethylpentanoate

C14H20FNO3 — CID 112586432

IUPACethyl 3-(5-fluoro-2-pyridinyl)-3-hydroxy-2,2-dimethylpentanoate
SMILESCCOC(=O)C(C)(C)C(O)(CC)c1ccc(F)cn1
InChIInChI=1S/C14H20FNO3/c1-5-14(18,11-8-7-10(15)9-16-11)13(3,4)12(17)19-6-2/h7-9,18H,5-6H2,1-4H3
InChIKeyCPNNKNSNCSFCCX-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.41
Rot. Bonds5

About ethyl 3-(5-fluoro-2-pyridinyl)-3-hydroxy-2,2-dimethylpentanoate

ethyl 3-(5-fluoro-2-pyridinyl)-3-hydroxy-2,2-dimethylpentanoate (PubChem CID 112586432) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is ethyl 3-(5-fluoro-2-pyridinyl)-3-hydroxy-2,2-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 3-(5-fluoro-2-pyridinyl)-3-hydroxy-2,2-dimethylpentanoate
PubChem CID112586432
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Nameethyl 3-(5-fluoro-2-pyridinyl)-3-hydroxy-2,2-dimethylpentanoate
SMILESCCOC(=O)C(C)(C)C(O)(CC)c1ccc(F)cn1
InChIInChI=1S/C14H20FNO3/c1-5-14(18,11-8-7-10(15)9-16-11)13(3,4)12(17)19-6-2/h7-9,18H,5-6H2,1-4H3
InChIKeyCPNNKNSNCSFCCX-UHFFFAOYSA-N
XLogP2.41
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-fluoro-2-pyridinyl)-3-hydroxy-2,2-dimethylpentanoate?
The IUPAC name of ethyl 3-(5-fluoro-2-pyridinyl)-3-hydroxy-2,2-dimethylpentanoate (CID 112586432) is ethyl 3-(5-fluoro-2-pyridinyl)-3-hydroxy-2,2-dimethylpentanoate.
What is the SMILES notation for ethyl 3-(5-fluoro-2-pyridinyl)-3-hydroxy-2,2-dimethylpentanoate?
The canonical SMILES for ethyl 3-(5-fluoro-2-pyridinyl)-3-hydroxy-2,2-dimethylpentanoate is CCOC(=O)C(C)(C)C(O)(CC)c1ccc(F)cn1.
What is the InChIKey of ethyl 3-(5-fluoro-2-pyridinyl)-3-hydroxy-2,2-dimethylpentanoate?
The InChIKey is CPNNKNSNCSFCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-5-14(18,11-8-7-10(15)9-16-11)13(3,4)12(17)19-6-2/h7-9,18H,5-6H2,1-4H3.
What are the key properties of ethyl 3-(5-fluoro-2-pyridinyl)-3-hydroxy-2,2-dimethylpentanoate?
ethyl 3-(5-fluoro-2-pyridinyl)-3-hydroxy-2,2-dimethylpentanoate has a molecular weight of 269.32 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-fluoro-2-pyridinyl)-3-hydroxy-2,2-dimethylpentanoate is sourced from PubChem (CID 112586432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).