CAS 1353893-22-7

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Also known as: 1353893-22-7, Tert-butyl n-[(1r,2s,5s)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;oxalic acid;hydrate, Mfcd28899993, Ac-30308, Ds-19341, Tert-butyl {(1r,2s,5s)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl}carbamate monooxalate monohydrate

Molecular Formula

C₁₆H₃₁N₃O₈

Molecular Weight

393.43 g/mol

InChI Key

ITHHOLNNUWAHNP-MTFBGNCFSA-N

1 2D Structure

CAS 1353893-22-7

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;hydrate

2.1.2 InChI

InChI=1S/C14H27N3O3.C2H2O4.H2O/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);1H2/t9-,10-,11+;;/m0../s1

2.1.3 InChI Key

ITHHOLNNUWAHNP-MTFBGNCFSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1353893-22-7

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

3. Mfcd28899993

4. Ac-30308

5. Ds-19341

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

7. C72416

8. A906137

9. Tert-butyl((1r,2s,5s)-2-amino-5-(dimethylcarbamoyl)cyclohexyl)carbamateoxalatehydrate

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

2.3 Create Date

2016-08-24

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₃₁N₃O₈
Molecular Weight	393.43 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	393.21111496 g/mol
Monoisotopic Mass	393.21111496 g/mol
Topological Polar Surface Area	160 Å²
Heavy Atom Count	27
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	3