3-[3-(2-Methyl-pyridin-4-yl)-phenyl]-3-oxo-propionic acid tert-butyl ester

HCID 69489307

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1cc(-c2cccc(C(=O)CC(=O)OC(C)(C)C)c2)ccn1
InChIKey: RENOIBALUBTYLS-UHFFFAOYSA-N
Molecular formula: C19H21NO3
Average molar mass: 311.4 g/mol

Names & identifiers

Preferred name: 3-[3-(2-Methyl-pyridin-4-yl)-phenyl]-3-oxo-propionic acid tert-butyl ester
IUPAC: tert-butyl 3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoate

Names & synonyms

SCHEMBL5562546RENOIBALUBTYLS-UHFFFAOYSA-NDB-388316tert-butyl 3-(3-(2-methylpyridin-4-yl)phenyl)-3-oxopropanoate3-[3-(2-Methyl-pyridin-4-yl)-phenyl]-3-oxo-propionic acid tert-butyl ester579474-98-9

Database identifiers

PubChem CID: 69489307

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 56.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 23
Formal charge: 0
Complexity: 427

Related reactions

51 records

New reaction record

HRID 87421As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 91559As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 91669As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 152535As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 167454As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 207235As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 291745As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 317087As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

Compound notes

Loading…