tert-butyl 3-oxo-3-pyridin-3-ylpropanoate

C12H15NO3 — CID 22925074

IUPACtert-butyl 3-oxo-3-pyridin-3-ylpropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1cccnc1
InChIInChI=1S/C12H15NO3/c1-12(2,3)16-11(15)7-10(14)9-5-4-6-13-8-9/h4-6,8H,7H2,1-3H3
InChIKeyABKUREPTRZJEOR-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.00
Rot. Bonds3

About tert-butyl 3-oxo-3-pyridin-3-ylpropanoate

tert-butyl 3-oxo-3-pyridin-3-ylpropanoate (PubChem CID 22925074) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is tert-butyl 3-oxo-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-oxo-3-pyridin-3-ylpropanoate
PubChem CID22925074
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nametert-butyl 3-oxo-3-pyridin-3-ylpropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1cccnc1
InChIInChI=1S/C12H15NO3/c1-12(2,3)16-11(15)7-10(14)9-5-4-6-13-8-9/h4-6,8H,7H2,1-3H3
InChIKeyABKUREPTRZJEOR-UHFFFAOYSA-N
XLogP2.00
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
dimethyl carbonate;methyl 3-oxo-3-pyridin-3-ylpropanoate;1-pyridin-3-ylethanone
CID 160688200
methyl 4-oxo-4-pyridin-3-ylbutanoate
CID 15913004
tert-butyl 3-oxo-3-(3-pyrimidin-2-ylphenyl)propanoate
CID 69487357
(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyridine-3-carbonylamino)butanethioic S-acid
CID 54245097
3-oxo-3-pyridin-3-ylpropanoyl chloride
CID 23438608
tert-butyl N-(1-pyridin-3-ylethenylamino)carbamate
CID 2589873
4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride
CID 163330137
2-tert-butylsulfanyl-1-pyridin-3-ylethanone
CID 65133934
1-(3-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 43321352
3-oxo-3-pyridin-3-ylpropanehydrazide
CID 150015439
1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione
CID 123224159

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-3-pyridin-3-ylpropanoate?
The IUPAC name of tert-butyl 3-oxo-3-pyridin-3-ylpropanoate (CID 22925074) is tert-butyl 3-oxo-3-pyridin-3-ylpropanoate.
What is the SMILES notation for tert-butyl 3-oxo-3-pyridin-3-ylpropanoate?
The canonical SMILES for tert-butyl 3-oxo-3-pyridin-3-ylpropanoate is CC(C)(C)OC(=O)CC(=O)c1cccnc1.
What is the InChIKey of tert-butyl 3-oxo-3-pyridin-3-ylpropanoate?
The InChIKey is ABKUREPTRZJEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2,3)16-11(15)7-10(14)9-5-4-6-13-8-9/h4-6,8H,7H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-3-pyridin-3-ylpropanoate?
tert-butyl 3-oxo-3-pyridin-3-ylpropanoate has a molecular weight of 221.26 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 22925074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).