pyridin-2-ylmethyl 3-phenylbutanoate

C16H17NO2 — CID 11219036

IUPACpyridin-2-ylmethyl 3-phenylbutanoate
SMILESCC(CC(=O)OCc1ccccn1)c1ccccc1
InChIInChI=1S/C16H17NO2/c1-13(14-7-3-2-4-8-14)11-16(18)19-12-15-9-5-6-10-17-15/h2-10,13H,11-12H2,1H3
InChIKeyIUWPMWMVKDCWAV-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.32
Rot. Bonds5

About pyridin-2-ylmethyl 3-phenylbutanoate

pyridin-2-ylmethyl 3-phenylbutanoate (PubChem CID 11219036) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is pyridin-2-ylmethyl 3-phenylbutanoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 3-phenylbutanoate
PubChem CID11219036
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Namepyridin-2-ylmethyl 3-phenylbutanoate
SMILESCC(CC(=O)OCc1ccccn1)c1ccccc1
InChIInChI=1S/C16H17NO2/c1-13(14-7-3-2-4-8-14)11-16(18)19-12-15-9-5-6-10-17-15/h2-10,13H,11-12H2,1H3
InChIKeyIUWPMWMVKDCWAV-UHFFFAOYSA-N
XLogP3.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 3-phenylbutanoate?
The IUPAC name of pyridin-2-ylmethyl 3-phenylbutanoate (CID 11219036) is pyridin-2-ylmethyl 3-phenylbutanoate.
What is the SMILES notation for pyridin-2-ylmethyl 3-phenylbutanoate?
The canonical SMILES for pyridin-2-ylmethyl 3-phenylbutanoate is CC(CC(=O)OCc1ccccn1)c1ccccc1.
What is the InChIKey of pyridin-2-ylmethyl 3-phenylbutanoate?
The InChIKey is IUWPMWMVKDCWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-13(14-7-3-2-4-8-14)11-16(18)19-12-15-9-5-6-10-17-15/h2-10,13H,11-12H2,1H3.
What are the key properties of pyridin-2-ylmethyl 3-phenylbutanoate?
pyridin-2-ylmethyl 3-phenylbutanoate has a molecular weight of 255.32 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 3-phenylbutanoate is sourced from PubChem (CID 11219036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).