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CAS 57113-90-3
Also known as: 57113-90-3, Methyl 2-(tert-butoxycarbonylamino)-3-nitrobenzoate, Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoate, Methyl 2-[(tert-butoxycarbonyl)amino]-3-nitrobenzoate, Benzoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-methyl ester, Methyl 2-(boc-amino)-3-nitrobenzoate
Molecular Formula
C13H16N2O6
Molecular Weight
296.28  g/mol
InChI Key
VEDIIGMQOAWKGH-UHFFFAOYSA-N

1 2D Structure

CAS 57113-90-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoate
2.1.2 InChI
InChI=1S/C13H16N2O6/c1-13(2,3)21-12(17)14-10-8(11(16)20-4)6-5-7-9(10)15(18)19/h5-7H,1-4H3,(H,14,17)
2.1.3 InChI Key
VEDIIGMQOAWKGH-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)(C)OC(=O)NC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 57113-90-3

2. Methyl 2-(tert-butoxycarbonylamino)-3-nitrobenzoate

3. Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoate

4. Methyl 2-[(tert-butoxycarbonyl)amino]-3-nitrobenzoate

5. Benzoic Acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-methyl Ester

6. Methyl 2-(boc-amino)-3-nitrobenzoate

7. Methyl 2-((tert-butoxycarbonyl)-amino)-3-nitrobenzoate

8. 2-(tert-butoxycarbonylamino)-3-nitrobenzoic Acid Methyl Ester

9. Methyl 2-(n-tert-butoxycarbonylamino)-3-nitrobenzoate

10. Methyl 2-t-butoxycarbonylamino-3-nitrobenzoate

11. Schembl1421011

12. Dtxsid60433451

13. Bcp12902

14. Mfcd06797690

15. Akos015960476

16. Benzoicacid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-methyl Ester

17. Ds-4302

18. Ac-11269

19. Db-049938

20. Cs-0188371

21. Ft-0672211

22. M2797

23. 2-(boc-amino)-3-nitrobenzoic Acid Methyl Ester

24. Methyl 2-tert-butoxycarbonylamino-3-nitrobenzoate

25. Methyl 2-((t-butoxycarbonyl)amino)-3-nitrobenzoate

26. Methyl2-((tert-butoxycarbonyl)amino)-3-nitrobenzoate

27. Benzoic Acid,2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-methyl Ester

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 296.28 g/mol
Molecular Formula C13H16N2O6
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area110
Heavy Atom Count21
Formal Charge0
Complexity412
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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