CAS 201856-53-3

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,4S)-1-benzoyl-3-(1-ethoxyethoxy)-4-phenylazetidin-2-one

2.1.2 InChI

InChI=1S/C20H21NO4/c1-3-24-14(2)25-18-17(15-10-6-4-7-11-15)21(20(18)23)19(22)16-12-8-5-9-13-16/h4-14,17-18H,3H2,1-2H3/t14?,17-,18+/m0/s1

2.1.3 InChI Key

XSYLUBKWRZCOQP-CXRLMVSZSA-N

2.1.4 Canonical SMILES

CCOC(C)OC1C(N(C1=O)C(=O)C2=CC=CC=C2)C3=CC=CC=C3

2.1.5 Isomeric SMILES

CCOC(C)O[C@@H]1[C@@H](N(C1=O)C(=O)C2=CC=CC=C2)C3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 201856-53-3

2. (3r,4s)-1-benzoyl-3-(1-ethoxyethoxy)-4-phenyl-2-azetidinone

3. Schembl1134975

4. Amy16038

5. Akos016005641

6. Ac-23879

7. 856b533

8. A814313

9. J-501259

10. (3r,4s)-1-benzoyl-3-(1-ethoxyethoxy)-4-phenyl-azetidin-2-one

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₁NO₄
Molecular Weight	339.4 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	339.14705815 g/mol
Monoisotopic Mass	339.14705815 g/mol
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	468
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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