CAS 132127-34-5

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,4S)-3-hydroxy-4-phenylazetidin-2-one

2.1.2 InChI

InChI=1S/C9H9NO2/c11-8-7(10-9(8)12)6-4-2-1-3-5-6/h1-5,7-8,11H,(H,10,12)/t7-,8+/m0/s1

2.1.3 InChI Key

FBZSDKXFQUKDLD-JGVFFNPUSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C2C(C(=O)N2)O

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)[C@H]2[C@H](C(=O)N2)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 132127-34-5

2. (3r,4s)-3-hydroxy-4-phenylazetidin-2-one

3. 2-azetidinone, 3-hydroxy-4-phenyl-, (3r,4s)-

4. (3r-cis)-3-hydroxy-4-phenyl-2-azetidinone

5. Schembl2112084

6. Dtxsid50436855

7. Act01817

8. Amy16033

9. Mfcd07368374

10. Zinc22061006

11. Akos006307811

12. Ac-9031

13. 133161-35-0

14. Ds-15677

15. 3alpha-hydroxy-4alpha-phenylazetidin-2-one

16. Cs-0130887

17. H1656

18. 2-azetidinone,3-hydroxy-4-phenyl-, (3r,4s)-

19. 127h345

20. J-501264

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₉H₉NO₂
Molecular Weight	163.17 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	163.063328530 g/mol
Monoisotopic Mass	163.063328530 g/mol
Topological Polar Surface Area	49.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	187
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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