2-[1.1-Dimethyl ethyl ethoxy carbonyl]amino-3-nitro benzoic acid ethyl ester

C₁₄H₁₈N₂O₆CAS 136285-65-9310.31 g/mol

Open in Covalent MOL file

Carbamate Ester Nitro

Properties

Molecular formula: C₁₄H₁₈N₂O₆
Molar mass: 310.31 g/mol
Exact mass: 310.1165 Da
logP: 3.12Crippen estimate
Polar surface area: 107.8 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 4

Identifiers

CAS number

136285-65-9

SMILES

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

InChIKey

NYCBXLQKKUBOGV-UHFFFAOYSA-N

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)

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Names and synonyms

1 names

Ethyl 2-((tert-butoxycarbonyl)amino)-3-nitrobenzoate

Work with 2-[1.1-Dimethyl ethyl ethoxy carbonyl]amino-3-nitro benzoic acid ethyl ester

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

Ethyl o-nitrobenzoate610-34-460 % similar Ethyl 2-[[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]amino]-3-nitrobenzoate136285-67-151 % similar Ethyl 7-nitroindole-2-carboxylate6960-46-948 % similar Methyl 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitrobenzoate57113-90-345 % similar Ethyl 4-chloro-3-nitrobenzoate16588-16-245 % similar Ethyl m-nitrobenzoate618-98-444 % similar Ethyl 4-nitrobenzoate99-77-442 % similar 4-Hydroxy-3-nitrobenzoic acid ethyl ester19013-10-642 % similar

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

Same formula

Boc-L-3-nitrophenylalanine131980-29-5 Boc-3-Nitro-D-phenylalanine158741-21-0 N-[(1,1-Dimethylethoxy)carbonyl]-L-alanine 4-nitrophenyl ester2483-49-0 N-(tert-Butoxycarbonyl)-4-nitro-L-phenylalanine33305-77-0

Elsewhere

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