CAS 57113-90-3

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53 Related Intermediates

Chemistry

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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 Formula	C₁₃H₁₆N₂O₆
Molecular Weight	296.28 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	110
Heavy Atom Count	21
Formal Charge	0
Complexity	412
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1