Phenyl 3-(2-cyanopropan-2-yl)isoxazol-5-ylcarbamate

HCID 66877010

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)(C#N)c1cc(NC(=O)Oc2ccccc2)on1
InChIKey: QHTBHWGYCQDDRK-UHFFFAOYSA-N
Molecular formula: C14H13N3O3
Average molar mass: 271.27 g/mol
Monoisotopic mass: 271.09569129

Names & identifiers

Preferred name: Phenyl 3-(2-cyanopropan-2-yl)isoxazol-5-ylcarbamate
IUPAC: phenyl N-[3-(2-cyanopropan-2-yl)-1,2-oxazol-5-yl]carbamate

Names & synonyms

SCHEMBL1014233QHTBHWGYCQDDRK-UHFFFAOYSA-Nphenyl 3-(2-cyanopropan-2-yl)isoxazol-5-ylcarbamate

Database identifiers

PubChem CID: 66877010

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 88.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 20
Formal charge: 0
Complexity: 396

Related reactions

8 records

New reaction record

HRID 171926As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 321727As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 631411As productuspto-grants-2016_04

HRID 631747As reactantuspto-grants-2016_04

HRID 871456As productuspto-grants-2015_03

HRID 871779As reactantuspto-grants-2015_03

HRID 1917855As productuspto-grants-2013_12

HRID 1918186As reactantuspto-grants-2013_12

Compound notes

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