[(2R)-4-[[5-[3-(hydroxymethyl)-2-methylphenyl]-4,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate

C21H27NO4 — CID 59544398

IUPAC[(2R)-4-[[5-[3-(hydroxymethyl)-2-methylphenyl]-4,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CCOc1cc(C)c(-c2cccc(CO)c2C)c(C)n1
InChIInChI=1S/C21H27NO4/c1-13-11-20(25-10-9-14(2)26-17(5)24)22-16(4)21(13)19-8-6-7-18(12-23)15(19)3/h6-8,11,14,23H,9-10,12H2,1-5H3/t14-/m1/s1
InChIKeyCAUYLLCCHRBHGA-CQSZACIVSA-N
MW357.45 g/mol
LogP3.89
Rot. Bonds7

About [(2R)-4-[[5-[3-(hydroxymethyl)-2-methylphenyl]-4,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate

[(2R)-4-[[5-[3-(hydroxymethyl)-2-methylphenyl]-4,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate (PubChem CID 59544398) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(2R)-4-[[5-[3-(hydroxymethyl)-2-methylphenyl]-4,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-4-[[5-[3-(hydroxymethyl)-2-methylphenyl]-4,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate
PubChem CID59544398
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[(2R)-4-[[5-[3-(hydroxymethyl)-2-methylphenyl]-4,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CCOc1cc(C)c(-c2cccc(CO)c2C)c(C)n1
InChIInChI=1S/C21H27NO4/c1-13-11-20(25-10-9-14(2)26-17(5)24)22-16(4)21(13)19-8-6-7-18(12-23)15(19)3/h6-8,11,14,23H,9-10,12H2,1-5H3/t14-/m1/s1
InChIKeyCAUYLLCCHRBHGA-CQSZACIVSA-N
XLogP3.89
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[[5-[3-(hydroxymethyl)-2-methylphenyl]-4,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate?
The IUPAC name of [(2R)-4-[[5-[3-(hydroxymethyl)-2-methylphenyl]-4,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate (CID 59544398) is [(2R)-4-[[5-[3-(hydroxymethyl)-2-methylphenyl]-4,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate.
What is the SMILES notation for [(2R)-4-[[5-[3-(hydroxymethyl)-2-methylphenyl]-4,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate?
The canonical SMILES for [(2R)-4-[[5-[3-(hydroxymethyl)-2-methylphenyl]-4,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate is CC(=O)O[C@H](C)CCOc1cc(C)c(-c2cccc(CO)c2C)c(C)n1.
What is the InChIKey of [(2R)-4-[[5-[3-(hydroxymethyl)-2-methylphenyl]-4,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate?
The InChIKey is CAUYLLCCHRBHGA-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27NO4/c1-13-11-20(25-10-9-14(2)26-17(5)24)22-16(4)21(13)19-8-6-7-18(12-23)15(19)3/h6-8,11,14,23H,9-10,12H2,1-5H3/t14-/m1/s1.
What are the key properties of [(2R)-4-[[5-[3-(hydroxymethyl)-2-methylphenyl]-4,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate?
[(2R)-4-[[5-[3-(hydroxymethyl)-2-methylphenyl]-4,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate has a molecular weight of 357.45 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[[5-[3-(hydroxymethyl)-2-methylphenyl]-4,6-dimethyl-2-pyridinyl]oxy]butan-2-yl] acetate is sourced from PubChem (CID 59544398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).