CAS 1210348-34-7

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Also known as: 1210348-34-7, Tert-butyl n-[(1r,2s,5s)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate oxalate, Tert-butyl [(1r,2s,5s)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl]carbamate oxalate, Tert-butyl n-[(1r,2s,5s)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;oxalic acid, Tert - butyl [(1r,2s,5s) - 2 - amino - 5 - [(dimethylamino)carbonyl]cyclohexyl]carbamate oxalate, Tert-butyl ((1r,2s,5s)-2-amino-5-((dimethylamino)carbonyl)cyclohexyl)carbamate oxalate

Molecular Formula

C₁₆H₂₉N₃O₇

Molecular Weight

375.42 g/mol

InChI Key

IERZZGXDUZIMSC-PBDVDRNWSA-N

1 2D Structure

CAS 1210348-34-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C14H27N3O3.C2H2O4/c1-14(2,3)20-13(19)16-11-8-9(6-7-10(11)15)12(18)17(4)5;3-1(4)2(5)6/h9-11H,6-8,15H2,1-5H3,(H,16,19);(H,3,4)(H,5,6)/t9-,10-,11+;/m0./s1

2.1.3 InChI Key

IERZZGXDUZIMSC-PBDVDRNWSA-N

2.1.4 Canonical SMILES

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

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.C(=O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1210348-34-7

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

3. Tert-butyl [(1r,2s,5s)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl]carbamate Oxalate

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

5. Tert - Butyl [(1r,2s,5s) - 2 - Amino - 5 - [(dimethylamino)carbonyl]cyclohexyl]carbamate Oxalate

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

7. Tert-butyl {(1r,2s,5s)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl}carbamate Oxalate

8. Ethanediamide Impurity A

9. Amy19407

10. Cs-m3400

11. Mfcd28501698

12. Akos025289771

13. Ds-7605

14. Tert-butyl[(1r,2s,5s)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl]carbamate Oxalate

15. P15585

16. A851763

17. T-butyl {(1r,2s,5s)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl}carbamate Oxalate

18. Tert-butyl((1r,2s,5s)-2-amino-5-(dimethylcarbamoyl)cyclohexyl)carbamateoxalate

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

2.3 Create Date

2010-10-18

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₉N₃O₇
Molecular Weight	375.42 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	375.20055027 g/mol
Monoisotopic Mass	375.20055027 g/mol
Topological Polar Surface Area	159 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	435
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	2