(2Z)-7-Chloro-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-2-heptenoic acid

C₁₃H₂₀ClNO₃CAS 877674-77-6273.76 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Carboxylic acid

Properties

Molecular formula: C₁₃H₂₀ClNO₃
Molar mass: 273.76 g/mol
Exact mass: 273.1132 Da
logP: 3.37Crippen estimate
Polar surface area: 69.9 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 7
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

877674-77-6

SMILES

CC1(C)C[C@@H]1C(O)=N/C(=CCCCCCl)C(=O)O

InChIKey

OTSSACCOAAGLRY-WPVMNKCKSA-N

InChI

InChI=1S/C13H20ClNO3/c1-13(2)8-9(13)11(16)15-10(12(17)18)6-4-3-5-7-14/h6,9H,3-5,7-8H2,1-2H3,(H,15,16)(H,17,18)/b10-6-/t9-/m1/s1

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Names and synonyms

1 names

2-Heptenoic acid, 7-chloro-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-, (2Z)-

Work with (2Z)-7-Chloro-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-2-heptenoic acid

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

Cilastatin82009-34-561 % similar Imipenem-cilastatin mixt.92309-29-038 % similar Cilastatin sodium81129-83-133 % similar 1-Cyclohexene-1-carboxylic acid636-82-831 % similar

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

Elsewhere

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