2227589-22-0

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CHEMISTRY

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BUILDING BLOCK

1 Suppliers, 1 End Use APIs, 14 Related Intermediates

1 Suppliers
1 End Use APIs
14 Related Intermediates

Chemistry

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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

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 Formula	C₁₃H₁₅FN₂O₃
Molecular Weight	266.27 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	78.4
Heavy Atom Count	19
Formal Charge	0
Complexity	371
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1