[3-(2-Tert-butyl-4-fluorophenoxy)azetidin-1-yl](oxo)acetic acid

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Basic information

CAS: 1146956-95-7
Standard SMILES: CC(C)(C)c1cc(F)ccc1OC1CN(C(=O)C(=O)O)C1
InChIKey: YQLDEIFZGXIPKW-UHFFFAOYSA-N
Molecular formula: C15H18FNO4
Average molar mass: 295.31 g/mol
Monoisotopic mass: 295.12198622

Names & identifiers

Preferred name: [3-(2-Tert-butyl-4-fluorophenoxy)azetidin-1-yl](oxo)acetic acid
IUPAC: 2-[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl]-2-oxoacetic acid

Names & synonyms

[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl](oxo)acetic acidSCHEMBL3108204YQLDEIFZGXIPKW-UHFFFAOYSA-NDTXSID2011500901146956-95-71-Azetidineacetic acid, 3-[2-(1,1-dimethylethyl)-4-fluorophenoxy]-I+/--oxo-

Database identifiers

CAS: 1146956-95-7
PubChem CID: 59577100
DTXSID: DTXSID201150090

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 21
Formal charge: 0
Complexity: 414

Related reactions

2 records

New reaction record

HRID 1211116As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 2041990As reactantuspto-grants-2013_11

Compound notes

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