CAS 681260-04-8

1 2D Structure

CAS 681260-04-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate

2.1.2 InChI

InChI=1S/C7H11NO2/c1-3-5-4-7(5,8)6(9)10-2/h3,5H,1,4,8H2,2H3/t5-,7-/m1/s1

2.1.3 InChI Key

HEPZUSCSZCGDFO-IYSWYEEDSA-N

2.1.4 Canonical SMILES

COC(=O)C1(CC1C=C)N

2.1.5 Isomeric SMILES

COC(=O)[C@]1(C[C@H]1C=C)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 681260-04-8

2. (1r,2s)-methyl 1-amino-2-vinylcyclopropanecarboxylate

3. Schembl1952619

4. Dtxsid30463301

5. Zinc39083068

6. Akos006351636

7. 522a072

8. 1-amino-2-vinyl-cyclopropanecarboxylic Acid Methyl Ester

9. (1r,2s)-1-amino-2-vinylcyclopropanecarboxylic Acid Methyl Ester

10. 1-amino-2alpha-vinylcyclopropane-1alpha-carboxylic Acid Methyl Ester

11. Cyclopropanecarboxylic Acid,1-amino-2-ethenyl-,methyl Ester,(1r,2s)-

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₁NO₂
Molecular Weight	141.17 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	141.078978594 g/mol
Monoisotopic Mass	141.078978594 g/mol
Topological Polar Surface Area	52.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	178
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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