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

C17H17BrN2O5CAS 65673-63-4409.24 g/mol

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OOH2NOBrNOO
AlkeneAryl halideEsterEtherNitrilePrimary 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 Ų
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.

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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

Ethyl α-cyanophenylacetate4553-07-538 % similar Ethyl 3-cyano-3-phenylpyruvate6362-63-636 % similar Ethyl 2-cyanopropanoate1572-99-233 % similar Ethyl 2,3-dicyanopropionate40497-11-832 % similar Ethyl 6-bromoindole-2-carboxylate103858-53-331 % similar 2-(Ethoxycarbonyl)-5-bromo-indole16732-70-031 % similar Ethyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate4739-94-031 % similar Ethyl 2,3-dibromo-3-phenylpropionate5464-70-031 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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