chempirical

Methyl 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitrobenzoate

C13H16N2O6CAS 57113-90-3296.28 g/mol

Open in Covalent MOL file
OON+OO−NHOO
EsterNitro

Properties

Molecular formula
C13H16N2O6
Molar mass
296.28 g/mol
Exact mass
296.1008 Da
logP
2.74Crippen estimate
Polar surface area
111.3 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
3

Identifiers

CAS number
57113-90-3
SMILES
COC(=O)c1cccc([N+](=O)[O-])c1N=C(O)OC(C)(C)C
InChIKey
VEDIIGMQOAWKGH-UHFFFAOYSA-N
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)

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Names and synonyms

2 names
  • Benzoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-, methyl ester
  • Methyl 2-(tert-butoxycarbonylamino)-3-nitrobenzoate

Work with Methyl 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitrobenzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 3-nitrosalicylate22621-41-657 % similar 1-Methyl 3-nitro-1,2-benzenedicarboxylate21606-04-256 % similar Methyl 2-nitrobenzoate606-27-956 % similar Dimethyl 3-nitrophthalate13365-26-956 % similar Methyl 3-nitroanthranilate57113-91-455 % similar 2-Fluoro-3-nitrobenzoic acid methyl ester946126-94-954 % similar 2-(Bromomethyl)-3-nitrobenzoic acid methyl ester98475-07-151 % similar Methyl 3-methyl-2-nitrobenzoate5471-82-946 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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