CAS 204255-06-1

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Also known as: 204255-06-1, Ethyl (3r,4r,5s)-4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate, 1-cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-, ethyl ester, (3r,4r,5s)-, Schembl13448858, Dtxsid30942606, Zinc22012077

Molecular Formula

C₁₆H₂₆N₄O₄

Molecular Weight

338.40 g/mol

InChI Key

MPTCBJSPQVJIPZ-RRFJBIMHSA-N

1 2D Structure

CAS 204255-06-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (3R,4R,5S)-4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate

2.1.2 InChI

InChI=1S/C16H26N4O4/c1-5-12(6-2)24-14-9-11(16(22)23-7-3)8-13(19-20-17)15(14)18-10(4)21/h9,12-15H,5-8H2,1-4H3,(H,18,21)/t13-,14+,15+/m0/s1

2.1.3 InChI Key

MPTCBJSPQVJIPZ-RRFJBIMHSA-N

2.1.4 Canonical SMILES

CCC(CC)OC1C=C(CC(C1NC(=O)C)N=[N+]=[N-])C(=O)OCC

2.1.5 Isomeric SMILES

CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N=[N+]=[N-])C(=O)OCC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 204255-06-1

2. Ethyl (3r,4r,5s)-4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate

3. 1-cyclohexene-1-carboxylic Acid, 4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-, Ethyl Ester, (3r,4r,5s)-

4. Schembl13448858

5. Dtxsid30942606

6. Zinc22012077

7. Akos015901826

8. 1-cyclohexene-1-carboxylic Acid,4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-, Ethyl Ester, (3r,4r,5s)-

9. Ethyl (3r, 4r, 5s)-4-acetamido-5-azido-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate

10. Ethyl (3r,4r,5s)-4-(acetylamino)-5-azido-3-(1-ethyl Propoxy)-1-cyclohexene-1-carboxylate

11. Ethyl (3r,4r,5s)-4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate

12. Ethyl (3r,4r,5s)-4-(acetylamino)-5-azido-3-(1-ethylpropoxy)cyclohex-1-ene-1-carboxylate

13. Ethyl (3r,4r,5s)-4-acetamido-5-azido-3-(3-pentyloxy)cyclohex-1-ene-carboxylate

14. N-{6-azido-4-(ethoxycarbonyl)-2-[(pentan-3-yl)oxy]cyclohex-3-en-1-yl}ethanimidic Acid

15. (3r,4r,5s)-4-acetylamino-5-azido-3-(1-ethyl-propoxy)cyclohex-1-enecarboxylic Acid Ethyl Ester

16. (3r,4r,5s)-4-acetylamino-5-azido-3-(1-ethylpropoxy)cyclohex-1-enecarboxylic Acid Ethyl Ester

17. 3beta-(1-ethylpropoxy)-4alpha-(acetylamino)-5beta-azidocyclohexene-1-carboxylic Acid Ethyl Ester

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₆N₄O₄
Molecular Weight	338.40 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	338.19540532 g/mol
Monoisotopic Mass	338.19540532 g/mol
Topological Polar Surface Area	79 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	524
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1