[(1S)-1-phenylethyl] 3-pyridin-3-ylpropanoate

C16H17NO2 — CID 101402334

IUPAC[(1S)-1-phenylethyl] 3-pyridin-3-ylpropanoate
SMILESC[C@H](OC(=O)CCc1cccnc1)c1ccccc1
InChIInChI=1S/C16H17NO2/c1-13(15-7-3-2-4-8-15)19-16(18)10-9-14-6-5-11-17-12-14/h2-8,11-13H,9-10H2,1H3/t13-/m0/s1
InChIKeyWQFPLSHQTHZCBK-ZDUSSCGKSA-N
MW255.32 g/mol
LogP3.32
Rot. Bonds5

About [(1S)-1-phenylethyl] 3-pyridin-3-ylpropanoate

[(1S)-1-phenylethyl] 3-pyridin-3-ylpropanoate (PubChem CID 101402334) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] 3-pyridin-3-ylpropanoate
PubChem CID101402334
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name[(1S)-1-phenylethyl] 3-pyridin-3-ylpropanoate
SMILESC[C@H](OC(=O)CCc1cccnc1)c1ccccc1
InChIInChI=1S/C16H17NO2/c1-13(15-7-3-2-4-8-15)19-16(18)10-9-14-6-5-11-17-12-14/h2-8,11-13H,9-10H2,1H3/t13-/m0/s1
InChIKeyWQFPLSHQTHZCBK-ZDUSSCGKSA-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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Related Compounds

[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
methane;1-phenylethyl butanoate
CID 175131064
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
[(1R)-1-pyridin-3-ylethyl] 2-[(2-phenoxyacetyl)amino]acetate
CID 95626109
2-oxo-4-pyridin-3-ylbutanoic acid
CID 12014964
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
6-methyl-1-pyridin-3-ylheptane-3,5-dione
CID 159181392
5-methyl-1-pyridin-3-ylheptan-3-one
CID 105091617
1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 78761188

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] 3-pyridin-3-ylpropanoate?
The IUPAC name of [(1S)-1-phenylethyl] 3-pyridin-3-ylpropanoate (CID 101402334) is [(1S)-1-phenylethyl] 3-pyridin-3-ylpropanoate.
What is the SMILES notation for [(1S)-1-phenylethyl] 3-pyridin-3-ylpropanoate?
The canonical SMILES for [(1S)-1-phenylethyl] 3-pyridin-3-ylpropanoate is C[C@H](OC(=O)CCc1cccnc1)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] 3-pyridin-3-ylpropanoate?
The InChIKey is WQFPLSHQTHZCBK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17NO2/c1-13(15-7-3-2-4-8-15)19-16(18)10-9-14-6-5-11-17-12-14/h2-8,11-13H,9-10H2,1H3/t13-/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] 3-pyridin-3-ylpropanoate?
[(1S)-1-phenylethyl] 3-pyridin-3-ylpropanoate 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 [(1S)-1-phenylethyl] 3-pyridin-3-ylpropanoate is sourced from PubChem (CID 101402334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).