Rel-Ethyl (αR,4R)-2-amino-6-bromo-α-cyano-3-(ethoxycarbonyl)-4H-1-benzopyran-4-acetate

C₁₇H₁₇BrN₂O₅CAS 65673-63-4409.24 g/mol

Open in Covalent MOL file

Alkene Aryl halide Ester Ether Nitrile Primary amine

Properties

Molecular formula: C₁₇H₁₇BrN₂O₅
Molar mass: 409.24 g/mol
Exact mass: 408.0321 Da
Melting point: 107–108 °C
logP: 2.36Crippen estimate
Polar surface area: 111.6 Å²
H-bond donors / acceptors: 1 / 7
Rotatable bonds: 5
Stereocentres: R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

65673-63-4

SMILES

CCOC(=O)C1=C(N)Oc2ccc(Br)cc2[C@H]1[C@H](C#N)C(=O)OCC

InChIKey

SXJDCULZDFWMJC-BJBPJPDTNA-N

InChI

InChI=1/C17H17BrN2O5/c1-3-23-16(21)11(8-19)13-10-7-9(18)5-6-12(10)25-15(20)14(13)17(22)24-4-2/h5-7,11,13H,3-4,20H2,1-2H3/t11-,13-/s2

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Names and synonyms

3 names

4H-1-Benzopyran-4-acetic acid, 2-amino-6-bromo-α-cyano-3-(ethoxycarbonyl)-, ethyl ester, (αR,4R)-rel-
HA 14-1
H 8787

Work with Rel-Ethyl (αR,4R)-2-amino-6-bromo-α-cyano-3-(ethoxycarbonyl)-4H-1-benzopyran-4-acetate

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

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

Elsewhere

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