(4S,5R)-3-Benzoyl-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid

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Also known as: 949023-16-9, (4s,5r)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-5-oxazolidinecarboxylic acid, (4s,5r)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid, Schembl7071105, Dtxsid40453238, Amy21997

Molecular Formula

C₂₄H₂₁NO₅

Molecular Weight

403.4 g/mol

InChI Key

RDVJYGYJBUIIOE-ZOAFEQKISA-N

1 2D Structure

CAS 949023-16-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S,5R)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid

2.1.2 InChI

InChI=1S/C24H21NO5/c1-29-19-14-12-18(13-15-19)23-25(22(26)17-10-6-3-7-11-17)20(21(30-23)24(27)28)16-8-4-2-5-9-16/h2-15,20-21,23H,1H3,(H,27,28)/t20-,21+,23?/m0/s1

2.1.3 InChI Key

RDVJYGYJBUIIOE-ZOAFEQKISA-N

2.1.4 Canonical SMILES

COC1=CC=C(C=C1)C2N(C(C(O2)C(=O)O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4

2.1.5 Isomeric SMILES

COC1=CC=C(C=C1)C2N([C@H]([C@@H](O2)C(=O)O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 949023-16-9

2. (4s,5r)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-5-oxazolidinecarboxylic Acid

3. (4s,5r)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic Acid

4. Schembl7071105

5. Dtxsid40453238

6. Amy21997

7. Mfcd11617943

8. (4s,5r)-3-benzoyl-2-(4-anisyl)-4-phenyl-5-oxazolidinecarboxylic Acid

9. Akos015904212

10. Ac-22280

11. Ds-18606

12. Cs-0150397

13. F13037

14. 617b943

15. (4s,5r)-2-(4-methoxyphenyl)-n-benzoyl-4-phenyl-oxazolidine-5-carboxylic Acid

16. (4s,5r)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyloxazolidine-5-carboxylicacid

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₁NO₅
Molecular Weight	403.4 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	403.14197277 g/mol
Monoisotopic Mass	403.14197277 g/mol
Topological Polar Surface Area	76.1 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	590
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