tert-Butyl 3-(pyridin-4-yl)propanoate

HCID 14799559

Notes Reactions

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Basic information

CAS: 501379-44-8
Standard SMILES: CC(C)(C)OC(=O)CCc1ccncc1
InChIKey: AHRDYPOLCRKVMP-UHFFFAOYSA-N
Molecular formula: C12H17NO2
Average molar mass: 207.27 g/mol
Monoisotopic mass: 207.12592879

Names & identifiers

Preferred name: tert-Butyl 3-(pyridin-4-yl)propanoate
IUPAC: tert-butyl 3-pyridin-4-ylpropanoate

Names & synonyms

501379-44-8tert-Butyl 3-(pyridin-4-yl)propanoateSCHEMBL4967086SCHEMBL15918919DTXSID80564190AHRDYPOLCRKVMP-UHFFFAOYSA-Ntert-Butyl 3-(4-pyridyl)propionateAKOS020336048

Database identifiers

CAS: 501379-44-8
PubChem CID: 14799559
DTXSID: DTXSID80564190

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 39.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 202

Related reactions

6 records

New reaction record

HRID 499592As reactantuspto-grants-2010_08

HRID 499593As productuspto-grants-2010_08

HRID 690535As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 748410As reactantuspto-grants-2008_07

HRID 748411As productuspto-grants-2008_07

HRID 1208062As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

Compound notes

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