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Overview of 158722-22-6

Client Email Product
(4S)-2,4beta-Diphenyl-2-oxazoline-5alpha-carboxylic acid
PharmaCompass
(4S)-2,4beta-Diphenyl-2-oxazoline-5alpha-carboxylic acid
Also known as: 158722-22-6, Bpbofbfrbitmmr-uonogxrcsa-n, (4s,5r)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid, Schembl3762198, Ctk8b6757, Dtxsid40430827
Molecular Formula
C16H13NO3
Molecular Weight
267.28  g/mol
InChI Key
BPBOFBFRBITMMR-UONOGXRCSA-N

1 2D Structure

(4S)-2,4beta-Diphenyl-2-oxazoline-5alpha-carboxylic acid

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid
2.1.2 InChI
InChI=1S/C16H13NO3/c18-16(19)14-13(11-7-3-1-4-8-11)17-15(20-14)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)/t13-,14+/m0/s1
2.1.3 InChI Key
BPBOFBFRBITMMR-UONOGXRCSA-N
2.1.4 Canonical SMILES
C1=CC=C(C=C1)C2C(OC(=N2)C3=CC=CC=C3)C(=O)O
2.1.5 Isomeric SMILES
C1=CC=C(C=C1)[C@H]2[C@@H](OC(=N2)C3=CC=CC=C3)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 158722-22-6

2. Bpbofbfrbitmmr-uonogxrcsa-n

3. (4s,5r)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylic Acid

4. Schembl3762198

5. Ctk8b6757

6. Dtxsid40430827

7. 7971aa

8. Anw-54247

9. Mfcd22494932

10. Zinc33962815

11. Akos015999667

12. Aj-86500

13. Sc-66066

14. Ax8231182

15. St2402437

16. Tc-142992

17. (4s,5r)-2,4-diphenyl-4,5-dihydrooxazole-5-carboxyl

18. (4s)-2,4beta-diphenyl-2-oxazoline-5alpha-carboxylic Acid

19. (4s-trans)-4,5-dihydro-2 4-diphenyl-5-oxazolecarboxylic Acid

20. (4s-trans)-4,5-dihydro-2,4-diphenyl-5-oxazolecarboxylic Acid

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 267.28 g/mol
Molecular Formula C16H13NO3
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass267.089543 g/mol
Monoisotopic Mass267.089543 g/mol
Topological Polar Surface Area58.9 A^2
Heavy Atom Count20
Formal Charge0
Complexity381
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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