CAS 1173807-85-6

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 Formula	C₁₆H₂₈N₂O₈S
Molecular Weight	408.5 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	408.15663703 g/mol
Monoisotopic Mass	408.15663703 g/mol
Topological Polar Surface Area	188 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	272
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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