CAS 159622-09-0

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Chemistry

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Also known as: 159622-09-0, (1r,2s)-1-tert-butoxycarbonylamino-2-vinyl-cyclopropanecarboxylic acid methyl ester, Methyl (1r,2s)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate, Cyclopropanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-, methyl ester, (1r,2s)-, Cyclopropanecarboxylic acid,1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-,methyl ester,(1r,2s)-, (1r,2s)-1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-cyclopropanecarboxylic acid methyl ester

Molecular Formula

C₁₂H₁₉NO₄

Molecular Weight

241.28 g/mol

InChI Key

MMSKTMKTGVHMAV-PRHODGIISA-N

1 2D Structure

CAS 159622-09-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

2.1.2 InChI

InChI=1S/C12H19NO4/c1-6-8-7-12(8,9(14)16-5)13-10(15)17-11(2,3)4/h6,8H,1,7H2,2-5H3,(H,13,15)/t8-,12-/m1/s1

2.1.3 InChI Key

MMSKTMKTGVHMAV-PRHODGIISA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 159622-09-0

2. (1r,2s)-1-tert-butoxycarbonylamino-2-vinyl-cyclopropanecarboxylic Acid Methyl Ester

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

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

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

6. (1r,2s)-1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-cyclopropanecarboxylic Acid Methyl Ester

7. Schembl583727

8. Dtxsid20439656

9. Amy38851

10. Cs-b0405

11. Zinc38540831

12. (1r,2s)-methyl1-((tert-butoxycarbonyl)amino)-2-vinylcyclopropanecarboxylate

13. Akos016011333

14. N-boc-(1r,2s)-1-amino-2-vinylcyclopropane Carboxylic Acid Methyl Ester

15. Methyl (1r,2s)-1-((tert-butoxycarbonyl)amino)-2-vinylcyclopropane-1-carboxylate

16. Cs-13008

17. A852729

18. N-boc-(1 R,2 S)-1-amino-2-vinylcyclopropane Carboxylic Acid Methyl Ester

19. N-boc-(1r, 2s)-1-amino-2-vinylcyclopropane Carboxylic Acid Methyl Ester

20. N-boc-(1r,2s)-amino-2-vinylcyclopropane Carboxylic Acid Methyl Ester

21. 1-(tert-butoxycarbonylamino)-2alpha-vinylcyclopropane-1alpha-carboxylic Acid Methyl Ester

22. Methyl (1r,2s)-1-[(tert-butoxycarbonyl)amino]-2-ethenylcyclopropane-1-carboxylate

23. Cyclopropanecarboxylic Acid,1-((1,1-dimethylethoxy)carbonylamino)-2-ethenyl-,methyl Ester,(1r,2s)-

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

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₉NO₄
Molecular Weight	241.28 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	241.13140809 g/mol
Monoisotopic Mass	241.13140809 g/mol
Topological Polar Surface Area	64.6 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	345
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