(4S,5R)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid

1 2D Structure

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

3. Schembl3762198

4. Dtxsid40430827

5. Amy21996

6. Mfcd22494932

7. Zinc33962815

8. Akos015999667

9. Cs-0210936

10. F12547

11. A851759

12. (4s)-2,4beta-diphenyl-2-oxazoline-5alpha-carboxylic Acid

13. (4s,5r)-2,4-diphenyl-4,5-dihydrooxazole-5-carboxylicacid

14. (4s-trans)-4,5-dihydro-2 4-diphenyl-5-oxazolecarboxylic Acid

15. (4s-trans)-4,5-dihydro-2,4-diphenyl-5-oxazolecarboxylic Acid

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₃NO₃
Molecular Weight	267.28 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	267.08954328 g/mol
Monoisotopic Mass	267.08954328 g/mol
Topological Polar Surface Area	58.9 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	381
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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