Isopropyl β-aminocrotonate

C7H13NO2CAS 14205-46-0143.19 g/mol

Open in Covalent MOL file
H2NOO
AlkeneEsterPrimary amine

Properties

Molecular formula
C7H13NO2
Molar mass
143.19 g/mol
Exact mass
143.0946 Da
Boiling point
80 °C (at 1 Torr)
logP
0.80Crippen estimate
Polar surface area
52.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

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
14205-46-0
SMILES
CC(N)=CC(=O)OC(C)C
InChIKey
YCKAGGHNUHZKCL-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO2/c1-5(2)10-7(9)4-6(3)8/h4-5H,8H2,1-3H3

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Names and synonyms

7 names
  • 2-Butenoic acid, 3-amino-, 1-methylethyl ester
  • Crotonic acid, 3-amino-, isopropyl ester
  • Isopropyl 3-aminocrotonate
  • 1-Methylethyl 3-amino-2-butenoate
  • 1-Methylethyl 3-aminocrotonate
  • Isopropyl 3-amino-2-butenoate
  • 3-Aminocrotonic acid isopropyl ester

Work with Isopropyl β-aminocrotonate

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

Methyl 3-amino-2-butenoate14205-39-157 % similar Ethyl 3-aminocrotonate626-34-652 % similar Ethyl β-aminocrotonate7318-00-552 % similar 4-Amino-3-penten-2-one1118-66-743 % similar Isopropyl acetate108-21-440 % similar Isopropyl cinnamate7780-06-538 % similar 2,5-Dimethyl-3(2H)furanone14400-67-038 % similar Diisopropyl carbonate6482-34-438 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl (2E)-3-(dimethylamino)-2-propenoate1117-37-9 2,2-Diethoxy-1-isocyanoethane15586-32-0 Methyl (3R)-3-piperidinecarboxylate164323-85-7 1,4-Dioxa-8-azaspiro(4.5)decane177-11-7 4-Aminocyclohexanecarboxylic acid1776-53-0 3,3-Diethoxypropiononitrile2032-34-0 N-(2-Hydroxypropyl)methacrylamide21442-01-3 Dimethylaminoethyl acrylate2439-35-2

Elsewhere

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