ethyl 2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanoate

C12H17NO4 — CID 79800006

IUPACethyl 2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(CO)nc1
InChIInChI=1S/C12H17NO4/c1-3-11(12(15)16-4-2)17-10-6-5-9(8-14)13-7-10/h5-7,11,14H,3-4,8H2,1-2H3
InChIKeyNURKZTHTQQPPKU-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.29
Rot. Bonds6

About ethyl 2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanoate

ethyl 2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanoate (PubChem CID 79800006) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanoate
PubChem CID79800006
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl 2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(CO)nc1
InChIInChI=1S/C12H17NO4/c1-3-11(12(15)16-4-2)17-10-6-5-9(8-14)13-7-10/h5-7,11,14H,3-4,8H2,1-2H3
InChIKeyNURKZTHTQQPPKU-UHFFFAOYSA-N
XLogP1.29
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]propanoate
CID 79800630
ethyl 2-[[6-[(cyclopropylamino)methyl]-3-pyridinyl]oxy]butanoate
CID 79781152
ethyl 2-[[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]oxy]butanoate
CID 137154260
ethyl 2-[[6-(ethylaminomethyl)-3-pyridinyl]oxy]pentanoate
CID 83038413
ethyl 2-(4-methylphenoxy)butanoate
CID 64662052
ethyl 2-[[6-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]pentanoate
CID 83037341
ethyl 2-(4-propylphenoxy)butanoate
CID 64662863
2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]-N-methylpropanamide
CID 79799827
N-carbamoyl-2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]propanamide
CID 79799924
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
methyl 2-(5-propan-2-yloxy-2-pyridinyl)acetate;(5-propan-2-yloxy-2-pyridinyl)methanol
CID 68550824
[5-(2-ethoxyethoxy)-2-pyridinyl]methanol
CID 23467162

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanoate?
The IUPAC name of ethyl 2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanoate (CID 79800006) is ethyl 2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanoate.
What is the SMILES notation for ethyl 2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanoate?
The canonical SMILES for ethyl 2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanoate is CCOC(=O)C(CC)Oc1ccc(CO)nc1.
What is the InChIKey of ethyl 2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanoate?
The InChIKey is NURKZTHTQQPPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-11(12(15)16-4-2)17-10-6-5-9(8-14)13-7-10/h5-7,11,14H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanoate?
ethyl 2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanoate has a molecular weight of 239.27 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanoate is sourced from PubChem (CID 79800006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).