CAS 136285-65-9

1 2D Structure

CAS 136285-65-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoate

2.1.2 InChI

InChI=1S/C14H18N2O6/c1-5-21-12(17)9-7-6-8-10(16(19)20)11(9)15-13(18)22-14(2,3)4/h6-8H,5H2,1-4H3,(H,15,18)

2.1.3 InChI Key

NYCBXLQKKUBOGV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])NC(=O)OC(C)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 136285-65-9

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

3. 2-[1.1-dimethyl Ethyl Ethoxy Carbonyl]amino-3-nitro Benzoic Acid Ethyl Ester

4. Ethyl2-((tert-butoxycarbonyl)amino)-3-nitrobenzoate

5. Ethyl 2-(boc-amino)-3-nitrobenzoate

6. Ethyl 2-t-butoxycarbonylamino-3-nitrobenzoate

7. Schembl3874517

8. Mfcd09833364

9. Zinc21989279

10. Akos015891242

11. Bs-50177

12. Sy284370

13. Db-063130

14. Cs-0094655

15. Ft-0737699

16. D88033

17. Ethyl 2 -t-butoxycarbonylamino-3-nitrobenzoate

18. Ethyl 2-(tert-butoxycarbonylamino)-3-nitrobenzoate

19. Ethyl 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitrobenzoate

20. Ethyl 2-{[(tert-butoxy)carbonyl]amino-3-nitrobenzoate

21. 2-[(tert-butyloxycarbonyl)amino]-3-nitrobenzoic Acid Ethyl Ester

2.3 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₈N₂O₆
Molecular Weight	310.30 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	310.11648630 g/mol
Monoisotopic Mass	310.11648630 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	426
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

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