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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

CAS 204255-06-1
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 Weight 338.40 g/mol
Molecular Formula C16H26N4O4
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass338.19540532 g/mol
Monoisotopic Mass338.19540532 g/mol
Topological Polar Surface Area79 Ų
Heavy Atom Count24
Formal Charge0
Complexity524
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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