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Also known as: 2227589-22-0, 1-((3-fluoro-4-(methylcarbamoyl)phenyl)amino)cyclobutane-1-carboxylic acid, Apalutamide metabolite m19, N2zy54bzz4, 1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid, 1-((3-fluoro-4-((methylamino)carbonyl)phenyl)amino)cyclobutanecarboxylic acid
Molecular Formula
C13H15FN2O3
Molecular Weight
266.27  g/mol
InChI Key
FGOGELABKVPEAL-UHFFFAOYSA-N
FDA UNII
N2ZY54BZZ4

2227589-22-0
1 2D Structure

2227589-22-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid
2.1.2 InChI
InChI=1S/C13H15FN2O3/c1-15-11(17)9-4-3-8(7-10(9)14)16-13(12(18)19)5-2-6-13/h3-4,7,16H,2,5-6H2,1H3,(H,15,17)(H,18,19)
2.1.3 InChI Key
FGOGELABKVPEAL-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CNC(=O)C1=C(C=C(C=C1)NC2(CCC2)C(=O)O)F
2.2 Other Identifiers
2.2.1 UNII
N2ZY54BZZ4
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 2227589-22-0

2. 1-((3-fluoro-4-(methylcarbamoyl)phenyl)amino)cyclobutane-1-carboxylic Acid

3. Apalutamide Metabolite M19

4. N2zy54bzz4

5. 1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic Acid

6. 1-((3-fluoro-4-((methylamino)carbonyl)phenyl)amino)cyclobutanecarboxylic Acid

7. 1-{[3-fluoro-4-(methylcarbamoyl)phenyl]amino}cyclobutane-1-carboxylic Acid

8. Cyclobutanecarboxylic Acid, 1-((3-fluoro-4-((methylamino)carbonyl)phenyl)amino)-

9. 1-[[3-fluoro-4-[(methylamino)carbonyl]phenyl]amino]cyclobutanecarboxylic Acid

10. Unii-n2zy54bzz4

11. Schembl15881125

12. Amy16486

13. Ac-31339

14. Db-132526

15. 1-((3-fluoro-4-(methylcarbamoyl)phenyl)amino)cyclobutanecarboxylicacid

16. 2170654-26-7

2.4 Create Date
2015-02-13
3 Chemical and Physical Properties
Molecular Weight 266.27 g/mol
Molecular Formula C13H15FN2O3
XLogP31.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area78.4
Heavy Atom Count19
Formal Charge0
Complexity371
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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