tert-butyl 4-oxo-5-pyridin-3-ylpentanoate

C14H19NO3 — CID 58498103

IUPACtert-butyl 4-oxo-5-pyridin-3-ylpentanoate
SMILESCC(C)(C)OC(=O)CCC(=O)Cc1cccnc1
InChIInChI=1S/C14H19NO3/c1-14(2,3)18-13(17)7-6-12(16)9-11-5-4-8-15-10-11/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyIWMKKQMMNPDBLY-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.32
Rot. Bonds5

About tert-butyl 4-oxo-5-pyridin-3-ylpentanoate

tert-butyl 4-oxo-5-pyridin-3-ylpentanoate (PubChem CID 58498103) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl 4-oxo-5-pyridin-3-ylpentanoate.

Molecular Properties

Compound Nametert-butyl 4-oxo-5-pyridin-3-ylpentanoate
PubChem CID58498103
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nametert-butyl 4-oxo-5-pyridin-3-ylpentanoate
SMILESCC(C)(C)OC(=O)CCC(=O)Cc1cccnc1
InChIInChI=1S/C14H19NO3/c1-14(2,3)18-13(17)7-6-12(16)9-11-5-4-8-15-10-11/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyIWMKKQMMNPDBLY-UHFFFAOYSA-N
XLogP2.32
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-oxo-5-phenylpentanoate
CID 119056831
5-methyl-1-pyridin-3-ylhex-5-en-2-one
CID 114473524
1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621034
4-ethoxy-1-pyridin-3-ylbutan-2-one
CID 94504995
5-hydroxy-1-pyridin-3-ylpentan-2-one
CID 106677611
1-pyridin-3-yldecan-2-one
CID 62621024
tert-butyl 5-naphthalen-2-yl-4-oxopentanoate
CID 58498117
1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one
CID 105127753
ethyl 3-oxo-4-pyridin-3-ylbutanoate
CID 62551209
tert-butyl 4-amino-4-(3-pyridin-3-ylpropyl)octanoate
CID 56982223
1-pyridin-3-ylpent-4-yn-2-one
CID 62551536
5,5-dimethyl-1-pyridin-3-ylhexan-3-one
CID 58286829

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-5-pyridin-3-ylpentanoate?
The IUPAC name of tert-butyl 4-oxo-5-pyridin-3-ylpentanoate (CID 58498103) is tert-butyl 4-oxo-5-pyridin-3-ylpentanoate.
What is the SMILES notation for tert-butyl 4-oxo-5-pyridin-3-ylpentanoate?
The canonical SMILES for tert-butyl 4-oxo-5-pyridin-3-ylpentanoate is CC(C)(C)OC(=O)CCC(=O)Cc1cccnc1.
What is the InChIKey of tert-butyl 4-oxo-5-pyridin-3-ylpentanoate?
The InChIKey is IWMKKQMMNPDBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)7-6-12(16)9-11-5-4-8-15-10-11/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 4-oxo-5-pyridin-3-ylpentanoate?
tert-butyl 4-oxo-5-pyridin-3-ylpentanoate has a molecular weight of 249.31 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-5-pyridin-3-ylpentanoate is sourced from PubChem (CID 58498103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).