(4S,5R)-2-(4-methoxyphenyl)-4-phenyl-3,5-Oxazolidinedicarboxylic acid 3-(1,1-dimethylethyl)ester

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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

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 Formula	C₂₂H₂₅NO₆
Molecular Weight	399.4 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	399.16818752 g/mol
Monoisotopic Mass	399.16818752 g/mol
Topological Polar Surface Area	85.3 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	574
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