ethyl 4-[6-(hydroxymethyl)-2-pyridinyl]-4-methylpentanoate

C14H21NO3 — CID 135255927

IUPACethyl 4-[6-(hydroxymethyl)-2-pyridinyl]-4-methylpentanoate
SMILESCCOC(=O)CCC(C)(C)c1cccc(CO)n1
InChIInChI=1S/C14H21NO3/c1-4-18-13(17)8-9-14(2,3)12-7-5-6-11(10-16)15-12/h5-7,16H,4,8-10H2,1-3H3
InChIKeyARRYRNGHXYHJDH-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.19
Rot. Bonds6

About ethyl 4-[6-(hydroxymethyl)-2-pyridinyl]-4-methylpentanoate

ethyl 4-[6-(hydroxymethyl)-2-pyridinyl]-4-methylpentanoate (PubChem CID 135255927) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 4-[6-(hydroxymethyl)-2-pyridinyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 4-[6-(hydroxymethyl)-2-pyridinyl]-4-methylpentanoate
PubChem CID135255927
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl 4-[6-(hydroxymethyl)-2-pyridinyl]-4-methylpentanoate
SMILESCCOC(=O)CCC(C)(C)c1cccc(CO)n1
InChIInChI=1S/C14H21NO3/c1-4-18-13(17)8-9-14(2,3)12-7-5-6-11(10-16)15-12/h5-7,16H,4,8-10H2,1-3H3
InChIKeyARRYRNGHXYHJDH-UHFFFAOYSA-N
XLogP2.19
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]propanoate
CID 58105215
(2S)-1,1,1-trifluoro-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol
CID 153457012
ethyl 4,4-dihydroxypentanoate
CID 123268886
tert-butyl 5-[6-(hydroxymethyl)-2-pyridinyl]pentanoate
CID 58105232
(6-bromo-2-pyridinyl)methanol;ethyl 6-bromopyridine-2-carboxylate
CID 162039254
[1-[6-(hydroxymethyl)-2-pyridinyl]-2-methylpropan-2-yl] carbamate
CID 150360244
diethyl 2,2-dibromopentanedioate
CID 54436079
sodium;ethyl 6-(hydroxymethyl)pyridine-2-carboxylate;6-(hydroxymethyl)pyridine-2-carboxylic acid;methanol;hydroxide
CID 159405801
lithium;alumane;ethyl 6-methylpyridine-2-carboxylate;hydride;(6-methyl-2-pyridinyl)methanol
CID 158673964
ethyl 4-(3-bromophenyl)-4-hydroxypentanoate
CID 66324035
CID 164570671
CID 164570671
methyl 2-(6-tert-butyl-2-pyridinyl)acetate
CID 176631988

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(hydroxymethyl)-2-pyridinyl]-4-methylpentanoate?
The IUPAC name of ethyl 4-[6-(hydroxymethyl)-2-pyridinyl]-4-methylpentanoate (CID 135255927) is ethyl 4-[6-(hydroxymethyl)-2-pyridinyl]-4-methylpentanoate.
What is the SMILES notation for ethyl 4-[6-(hydroxymethyl)-2-pyridinyl]-4-methylpentanoate?
The canonical SMILES for ethyl 4-[6-(hydroxymethyl)-2-pyridinyl]-4-methylpentanoate is CCOC(=O)CCC(C)(C)c1cccc(CO)n1.
What is the InChIKey of ethyl 4-[6-(hydroxymethyl)-2-pyridinyl]-4-methylpentanoate?
The InChIKey is ARRYRNGHXYHJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-18-13(17)8-9-14(2,3)12-7-5-6-11(10-16)15-12/h5-7,16H,4,8-10H2,1-3H3.
What are the key properties of ethyl 4-[6-(hydroxymethyl)-2-pyridinyl]-4-methylpentanoate?
ethyl 4-[6-(hydroxymethyl)-2-pyridinyl]-4-methylpentanoate has a molecular weight of 251.33 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(hydroxymethyl)-2-pyridinyl]-4-methylpentanoate is sourced from PubChem (CID 135255927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).