Cyclopropanecarboxylic acid, 1-amino-2-ethenyl-, methyl ester, (1R,2S)-, 4-methylbenzenesulfonate (1:1)

C₁₄H₁₉NO₅SCAS 862273-27-6313.37 g/mol

Open in Covalent MOL file

Alkene Ester Primary amine Sulfonic acid

Properties

Molecular formula: C₁₄H₁₉NO₅S
Molar mass: 313.37 g/mol
Exact mass: 313.0984 Da
logP: 1.30Crippen estimate
Polar surface area: 106.7 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 3
Stereocentres: S, Rin SMILES atom order

Identifiers

CAS number

862273-27-6

SMILES

C=C[C@@H]1C[C@]1(N)C(=O)OC.Cc1ccc(S(=O)(=O)O)cc1

InChIKey

IUHJYIOSAPJUMG-HCSZTWNASA-N

InChI

InChI=1S/C7H11NO2.C7H8O3S/c1-3-5-4-7(5,8)6(9)10-2;1-6-2-4-7(5-3-6)11(8,9)10/h3,5H,1,4,8H2,2H3;2-5H,1H3,(H,8,9,10)/t5-,7-;/m1./s1

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Names and synonyms

1 names

Cyclopropanecarboxylic acid, 1-amino-2-ethenyl-, methyl ester, (1R,2S)-, 4-methylbenzenesulfonate

Work with Cyclopropanecarboxylic acid, 1-amino-2-ethenyl-, methyl ester, (1R,2S)-, 4-methylbenzenesulfonate (1:1)

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

N-(Cyclopropylsulfonyl)-(1R,2S)-2-vinyl-1-aminocyclopropane-1-carboxamide p-toluenesulfonate1028252-16-561 % similar P-Toluenesulfonic acid104-15-443 % similar P-Toluenesulfonic acid monohydrate6192-52-540 % similar (1R,2S)-2-Fluorocyclopropylamine p-toluenesulfonate143062-84-440 % similar Glycine benzyl ester p-tosylate1738-76-740 % similar D-Alanine benzyl ester p-toluenesulfonate41036-32-240 % similar L-Alanine benzyl ester tosylate42854-62-640 % similar L-Phenylalanine benzyl ester p-toluenesulfonate1738-78-939 % similar

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

Elsewhere

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