CAS 521284-19-5

1 2D Structure

CAS 521284-19-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-hydroxy-N-[2-(4-nitrophenyl)ethyl]-2-phenylacetamide

2.1.2 InChI

InChI=1S/C16H16N2O4/c19-15(13-4-2-1-3-5-13)16(20)17-11-10-12-6-8-14(9-7-12)18(21)22/h1-9,15,19H,10-11H2,(H,17,20)/t15-/m1/s1

2.1.3 InChI Key

YWGDTDSOHPHFAQ-OAHLLOKOSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(C(=O)NCCC2=CC=C(C=C2)[N+](=O)[O-])O

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)[C@H](C(=O)NCCC2=CC=C(C=C2)[N+](=O)[O-])O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 521284-19-5

2. (2r)-2-hydroxy-n-[2-(4-nitrophenyl)ethyl]-2-phenylacetamide

3. (r)-n-(4-nitrophenethyl)-2-hydroxy-2-phenylacetamide

4. (alphar)-alpha-hydroxy-n-[2-(4-nitrophenyl)ethyl]benzeneacetamide

5. Schembl1405355

6. Mfcd22200231

7. Zinc73032732

8. Akos024464728

9. Ds-7812

10. Ac-26408

11. Cs-0149883

12. (r)-n-(4-nitrophenethyl)-2-phenyl-2-hydroxyacetamide

13. (r)-2-hydroxy-n-[2-(4-nitro-phenyl)ethyl]-2-phenylacetamide

14. (r)-2-hydroxy-n-[2-(4-nitrophenyl)ethyl]-2-phenylacetamide

2.3 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₆N₂O₄
Molecular Weight	300.31 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	300.11100700 g/mol
Monoisotopic Mass	300.11100700 g/mol
Topological Polar Surface Area	95.2 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	369
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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