CAS 259214-55-6

1 2D Structure

CAS 259214-55-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid

2.1.2 InChI

InChI=1S/C11H17NO4/c1-5-7-6-11(7,8(13)14)12-9(15)16-10(2,3)4/h5,7H,1,6H2,2-4H3,(H,12,15)(H,13,14)/t7-,11-/m0/s1

2.1.3 InChI Key

RFAQWADNTLIWMG-CPCISQLKSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NC1(CC1C=C)C(=O)O

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N[C@]1(C[C@@H]1C=C)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 259214-55-6

2. Cyclopropanecarboxylic Acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-, (1s,2r)-

3. (1s,2r)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic Acid

4. (1s,2r)-1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-cyclopropanecarboxylic Acid

5. Cyclopropanecarboxylic Acid,1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-,(1s,2r)-

6. Schembl2617514

7. Dtxsid00463398

8. Amy40325

9. Cs-b0184

10. Mfcd06795884

11. Zinc44857530

12. (1s,2r)-1-((tert-butoxycarbonyl)amino)-2-vinylcyclopropanecarboxylicacid

13. Akos016843104

14. (1s,2r)-1-((t-butoxycarbonyl)amino)-2-vinylcyclopropanecarboxylic Acid

15. (1s,2r)-1-(tert-butoxycarbonylamino)-2-vinylcyclopropanecarboxylic Acid

16. (1s,2r)-1-(tert-butoxycarbonylamino)-2-vinylcyclopropanecarboxylic Acid, Aldrichcpr

17. (1s,2r)-1-[(tert-butoxycarbonyl)amino]-2-ethenylcyclopropane-1-carboxylic Acid

18. Cyclopropanecarboxylic Acid,1-((1,1-dimethylethoxy)carbonylamino)-2-ethenyl-,(1s,2r)-

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₇NO₄
Molecular Weight	227.26 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	227.11575802 g/mol
Monoisotopic Mass	227.11575802 g/mol
Topological Polar Surface Area	75.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	331
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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