3-Ethoxycarbonylmethylene-azetidine-1-carboxylic acid tert-butyl ester

C₁₂H₁₉NO₄CAS 1002355-96-5241.29 g/mol

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Alkene Carbamate Ester

Properties

Molecular formula: C₁₂H₁₉NO₄
Molar mass: 241.29 g/mol
Exact mass: 241.1314 Da
logP: 1.73Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Identifiers

CAS number

1002355-96-5

SMILES

CCOC(=O)C=C1CN(C1)C(=O)OC(C)(C)C

InChIKey

WYWJZDFQQJTRDD-UHFFFAOYSA-N

InChI

InChI=1S/C12H19NO4/c1-5-16-10(14)6-9-7-13(8-9)11(15)17-12(2,3)4/h6H,5,7-8H2,1-4H3

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Names and synonyms

1 names

tert-Butyl 3-(2-ethoxy-2-oxoethylidene)azetidine-1-carboxylate

Work with 3-Ethoxycarbonylmethylene-azetidine-1-carboxylic acid tert-butyl 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

1-(tert-Butoxycarbonyl)-3-(cyanomethylene)azetidine1153949-11-152 % similar tert-Butyl 3-oxoazetidine-1-carboxylate398489-26-451 % similar 1-(1,1-Dimethylethyl) 3-ethyl 4-oxo-1,3-pyrrolidinedicarboxylate146256-98-649 % similar N-(tert-Butoxycarbonyl)-2,5-dihydro-1H-pyrrole73286-70-148 % similar 1-(1,1-Dimethylethyl) 4-ethyl 3-oxo-1,4-piperidinedicarboxylate71233-25-547 % similar Ethyl 1-[(1,1-dimethylethoxy)carbonyl]-4-piperidineacetate135716-09-547 % similar 1-(1,1-Dimethylethyl) 3-ethyl 1,3-pyrrolidinedicarboxylate170844-49-247 % similar Ethyl 1-boc-3-piperidinecarboxylate130250-54-346 % similar

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

Same formula

(S)-5-Boc-5-azaspiro[2.4]heptane-6-carboxylic acid1129634-44-1 2-(1,1-Dimethylethyl) (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate291775-59-2

Elsewhere

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