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2D Structure
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

2D Structure

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 Weight 393.43 g/mol
Molecular Formula C16H31N3O8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass393.21111496 g/mol
Monoisotopic Mass393.21111496 g/mol
Topological Polar Surface Area160 Ų
Heavy Atom Count27
Formal Charge0
Complexity435
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3