pyridin-3-ylmethyl 2-ethylbutanoate

C12H17NO2 — CID 78841882

IUPACpyridin-3-ylmethyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCc1cccnc1
InChIInChI=1S/C12H17NO2/c1-3-11(4-2)12(14)15-9-10-6-5-7-13-8-10/h5-8,11H,3-4,9H2,1-2H3
InChIKeyWHSQRRKLRFGJNQ-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.56
Rot. Bonds5

About pyridin-3-ylmethyl 2-ethylbutanoate

pyridin-3-ylmethyl 2-ethylbutanoate (PubChem CID 78841882) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is pyridin-3-ylmethyl 2-ethylbutanoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 2-ethylbutanoate
PubChem CID78841882
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namepyridin-3-ylmethyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCc1cccnc1
InChIInChI=1S/C12H17NO2/c1-3-11(4-2)12(14)15-9-10-6-5-7-13-8-10/h5-8,11H,3-4,9H2,1-2H3
InChIKeyWHSQRRKLRFGJNQ-UHFFFAOYSA-N
XLogP2.56
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

pyridin-3-ylmethyl 2-propylpentanoate
CID 10243172
2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid
CID 70449179
pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate
CID 140969676
pyridin-3-ylmethyl 4-methylpentanoate
CID 14009314
methyl 2-(pyridin-3-ylmethyl)pentanoate
CID 174237588
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
[3-(acetyloxymethyl)phenyl]methyl 2-ethylbutanoate
CID 170293826
pyridin-3-ylmethyl hex-2-enoate
CID 173039586
pyridin-3-ylmethyl N-butylcarbamate
CID 14002804
pyridin-3-ylmethyl (2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoate
CID 91726940
pyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate
CID 69135337
pyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 122155433

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 2-ethylbutanoate?
The IUPAC name of pyridin-3-ylmethyl 2-ethylbutanoate (CID 78841882) is pyridin-3-ylmethyl 2-ethylbutanoate.
What is the SMILES notation for pyridin-3-ylmethyl 2-ethylbutanoate?
The canonical SMILES for pyridin-3-ylmethyl 2-ethylbutanoate is CCC(CC)C(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl 2-ethylbutanoate?
The InChIKey is WHSQRRKLRFGJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-11(4-2)12(14)15-9-10-6-5-7-13-8-10/h5-8,11H,3-4,9H2,1-2H3.
What are the key properties of pyridin-3-ylmethyl 2-ethylbutanoate?
pyridin-3-ylmethyl 2-ethylbutanoate has a molecular weight of 207.27 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 2-ethylbutanoate is sourced from PubChem (CID 78841882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).