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CAS 1173807-85-6
Also known as: 1173807-85-6, Ethyl (1r,2s)-1-amino-2-ethenylcyclopropane-1-carboxylate;sulfuric acid, Dtxsid80693651, Amy19059, Mfcd16660184, Akos015895029
Molecular Formula
C16H28N2O8S
Molecular Weight
408.5  g/mol
InChI Key
KCWPGHMPJQDAAN-BLHVZGRBSA-N

1 2D Structure

CAS 1173807-85-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;sulfuric acid
2.1.2 InChI
InChI=1S/2C8H13NO2.H2O4S/c2*1-3-6-5-8(6,9)7(10)11-4-2;1-5(2,3)4/h2*3,6H,1,4-5,9H2,2H3;(H2,1,2,3,4)/t2*6-,8-;/m11./s1
2.1.3 InChI Key
KCWPGHMPJQDAAN-BLHVZGRBSA-N
2.1.4 Canonical SMILES
CCOC(=O)C1(CC1C=C)N.CCOC(=O)C1(CC1C=C)N.OS(=O)(=O)O
2.1.5 Isomeric SMILES
CCOC(=O)[C@]1(C[C@H]1C=C)N.CCOC(=O)[C@]1(C[C@H]1C=C)N.OS(=O)(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1173807-85-6

2. Ethyl (1r,2s)-1-amino-2-ethenylcyclopropane-1-carboxylate;sulfuric Acid

3. Dtxsid80693651

4. Amy19059

5. Mfcd16660184

6. Akos015895029

7. Sulfuric Acid--ethyl (1r,2s)-1-amino-2-ethenylcyclopropane-1-carboxylate (1/2)

8. Cs-0054270

9. (1r,2s)-ethyl1-amino-2-vinylcyclopropanecarboxylatehemisulfate

10. (1r,2s)-ethyl-1-amino-2-vinylcyclopropanecarboxylate Hemisulfate

11. (1r,2s)-1-amino-1-ethoxycarbonyl-2-vinylcyclopropane Hemisulfate Salt

12. (1r,2s)-1-amino-2-vinylcyclopropanecarboxylic Acid Ethyl Ester Hemisulfate

2.3 Create Date
2011-10-03
3 Chemical and Physical Properties
Molecular Weight 408.5 g/mol
Molecular Formula C16H28N2O8S
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass408.15663703 g/mol
Monoisotopic Mass408.15663703 g/mol
Topological Polar Surface Area188 Ų
Heavy Atom Count27
Formal Charge0
Complexity272
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3
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