CAS 365998-36-3

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Also known as: 365998-36-3, Tert-butyl n-[(1r,2s,5s)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate, Carbamic acid, n-[(1r,2s,5s)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl]-, 1,1-dimethylethyl ester, (5h-pyrrolo[3,4-d]thiazole-5-carboxylic acid,2-[[[(1r,2s,5s)-2-[[(5-chloro-1h-indol-2-yl)carbonyl]amino]-5-[(dimethylamino)carbonyl]cyclohexyl]amino]carbonyl]-4,6-dihydro-,1,1-dimethylethyl ester, Mfcd22190570, Tert-butyl [(1r,2s,5s)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate

Molecular Formula

C₁₄H₂₇N₃O₃

Molecular Weight

285.38 g/mol

InChI Key

JCHIBKSSZNWERE-GARJFASQSA-N

1 2D Structure

CAS 365998-36-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate

2.1.2 InChI

InChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)16-11-8-9(6-7-10(11)15)12(18)17(4)5/h9-11H,6-8,15H2,1-5H3,(H,16,19)/t9-,10-,11+/m0/s1

2.1.3 InChI Key

JCHIBKSSZNWERE-GARJFASQSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NC1CC(CCC1N)C(=O)N(C)C

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 365998-36-3

2. Tert-butyl N-[(1r,2s,5s)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate

3. Carbamic Acid, N-[(1r,2s,5s)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl]-, 1,1-dimethylethyl Ester

4. (5h-pyrrolo[3,4-d]thiazole-5-carboxylic Acid,2-[[[(1r,2s,5s)-2-[[(5-chloro-1h-indol-2-yl)carbonyl]amino]-5-[(dimethylamino)carbonyl]cyclohexyl]amino]carbonyl]-4,6-dihydro-,1,1-dimethylethyl Ester

5. Mfcd22190570

6. Tert-butyl [(1r,2s,5s)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate

7. Schembl4089866

8. Dtxsid40677331

9. Amy34046

10. Zinc138693248

11. Ac-30307

12. As-75483

13. Cs-0054366

14. Ert-butyl (1r,2s,5s)-2-amino-5-(dimethylcarbamoyl)cyclohexylcarbamate

15. Tert-butyl((1r,2s,5s)-2-amino-5-(dimethylcarbamoyl)cyclohexyl)carbamate

16. Tert-butyl(1r,2s,5s)-2-amino-5-[(dimethylamino)carbonyl]cyclohexylcarbamate

17. (1s,2r,4s)-n2-(tert-butoxycarbonyl)-4-(n,n-dimethylcarbamoyl)-1,2-cyclohexanediamine

18. [(1r,2s,5s)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamic Acid Tert-butyl Ester

19. Tert-butyl ((1r,2s,5s)-2-amino-5-((dimethylamino)carbonyl)cyclohexyl)carbamate

20. N-[(1r,2s,5s)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl]-carbamic Acid, 1,1-dimethylethyl Ester

2.3 Create Date

2010-10-18

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₇N₃O₃
Molecular Weight	285.38 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	285.20524173 g/mol
Monoisotopic Mass	285.20524173 g/mol
Topological Polar Surface Area	84.7 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	363
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