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Also known as: 196404-55-4, (4s,5r)-3-tert-butoxycarbony-2-(4-anisyl)-4-phenyl-5-oxazolidinecarboxylic acid, (4s,5r)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid, (4s,5r)-3-tert-butoxycarbony-2-(4-anisyl)-4- phenyl-5-oxazolidine carboxylic acid, Schembl7134268, Amy9146
Molecular Formula
C22H25NO6
Molecular Weight
399.4  g/mol
InChI Key
MSVWUXLRSKRKFZ-PAMZHZACSA-N

CAS 196404-55-4
1 2D Structure

CAS 196404-55-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4S,5R)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
2.1.2 InChI
InChI=1S/C22H25NO6/c1-22(2,3)29-21(26)23-17(14-8-6-5-7-9-14)18(20(24)25)28-19(23)15-10-12-16(27-4)13-11-15/h5-13,17-19H,1-4H3,(H,24,25)/t17-,18+,19?/m0/s1
2.1.3 InChI Key
MSVWUXLRSKRKFZ-PAMZHZACSA-N
2.1.4 Canonical SMILES
CC(C)(C)OC(=O)N1C(C(OC1C2=CC=C(C=C2)OC)C(=O)O)C3=CC=CC=C3
2.1.5 Isomeric SMILES
CC(C)(C)OC(=O)N1[C@H]([C@@H](OC1C2=CC=C(C=C2)OC)C(=O)O)C3=CC=CC=C3
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 196404-55-4

2. (4s,5r)-3-tert-butoxycarbony-2-(4-anisyl)-4-phenyl-5-oxazolidinecarboxylic Acid

3. (4s,5r)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic Acid

4. (4s,5r)-3-tert-butoxycarbony-2-(4-anisyl)-4- Phenyl-5-oxazolidine Carboxylic Acid

5. Schembl7134268

6. Amy9146

7. Dtxsid10457445

8. Mfcd09837613

9. Akos015902337

10. Ac-23877

11. As-11439

12. Cs-0022809

13. F13036

14. 404b554

15. A880096

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

17. (4s,5r)-3-tert-butoxycarbonyl-2-(4-anisyl)-4-phenyl-5-oxazolidinecarboxylic Acid

18. (4s,5r)-2-(4-methoxyphenyl)-3-(tert-butyloxycarbonyl)-4-phenyloxazolidine-5-carboxylic Acid

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 399.4 g/mol
Molecular Formula C22H25NO6
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass399.16818752 g/mol
Monoisotopic Mass399.16818752 g/mol
Topological Polar Surface Area85.3 Ų
Heavy Atom Count29
Formal Charge0
Complexity574
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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