ethyl 3-pyridin-3-ylpentanoate

C12H17NO2 — CID 171747994

IUPACethyl 3-pyridin-3-ylpentanoate
SMILESCCOC(=O)CC(CC)c1cccnc1
InChIInChI=1S/C12H17NO2/c1-3-10(8-12(14)15-4-2)11-6-5-7-13-9-11/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyIOKWIHDEHFIZCY-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.53
Rot. Bonds5

About ethyl 3-pyridin-3-ylpentanoate

ethyl 3-pyridin-3-ylpentanoate (PubChem CID 171747994) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethyl 3-pyridin-3-ylpentanoate.

Molecular Properties

Compound Nameethyl 3-pyridin-3-ylpentanoate
PubChem CID171747994
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethyl 3-pyridin-3-ylpentanoate
SMILESCCOC(=O)CC(CC)c1cccnc1
InChIInChI=1S/C12H17NO2/c1-3-10(8-12(14)15-4-2)11-6-5-7-13-9-11/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyIOKWIHDEHFIZCY-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-pyridin-3-ylbutanoate
CID 12727116
ethyl (3S,5R)-5-(hydroxyamino)-3,5-dipyridin-3-ylpentanoate
CID 124640185
ethyl 4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoate
CID 22496088
ethyl (3S)-3-amino-3-pyridin-3-ylpropanoate;dihydrochloride
CID 44891224
ethyl 3-(propylamino)-3-pyridin-3-ylpropanoate
CID 65235826
ethyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]acetate
CID 81405022
ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride
CID 70248930
diethyl 2-(pyridine-3-carbonyl)butanedioate
CID 45039205
5,5-diethoxy-3-pyridin-3-ylpentanamide
CID 174510625
ethyl 3-amino-2-pyridin-3-ylpropanoate;dihydrochloride
CID 19697901
methyl 4-amino-3-pyridin-3-ylhexanoate
CID 66097725
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697

Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyridin-3-ylpentanoate?
The IUPAC name of ethyl 3-pyridin-3-ylpentanoate (CID 171747994) is ethyl 3-pyridin-3-ylpentanoate.
What is the SMILES notation for ethyl 3-pyridin-3-ylpentanoate?
The canonical SMILES for ethyl 3-pyridin-3-ylpentanoate is CCOC(=O)CC(CC)c1cccnc1.
What is the InChIKey of ethyl 3-pyridin-3-ylpentanoate?
The InChIKey is IOKWIHDEHFIZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-10(8-12(14)15-4-2)11-6-5-7-13-9-11/h5-7,9-10H,3-4,8H2,1-2H3.
What are the key properties of ethyl 3-pyridin-3-ylpentanoate?
ethyl 3-pyridin-3-ylpentanoate has a molecular weight of 207.27 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyridin-3-ylpentanoate is sourced from PubChem (CID 171747994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).