1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C14H26N2O4/c1-14(2,3)20-13(19)15-10-8-9(6-7-11(10)17)12(18)16(4)5/h9-11,17H,6-8H2,1-5H3,(H,15,19)/t9-,10+,11+/m0/s1

2.1.3 InChI Key

LSKOADYNXKBDTP-HBNTYKKESA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NC1CC(CCC1O)C(=O)N(C)C

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 929693-30-1

2. Tert-butyl ((1r,2r,5s)-5-(dimethylcarbamoyl)-2-hydroxycyclohexyl)carbamate

3. Edoxaban Impurity 17

4. Schembl10015599

5. Amy35572

6. Mfcd29037447

7. Akos025396261

8. Zinc166849396

9. Ac-30638

10. As-52754

11. Carbamic Acid, N-[(1r,2r,5s)-5-[(dimethylamino)carbonyl]-2-hydroxycyclohexyl]-, 1,1-dimethylethyl Ester

12. Cs-0048040

13. P15584

14. Tert-butyl((1r,2r,5s)-5-(dimethylcarbamoyl)-2-hydroxycyclohexyl)carbamate

15. (1r,2r,5s)-5-[(dimethylamino)carbonyl]-2-hydroxycyclohexylcarbamic Acid=tert-butyl

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₆N₂O₄
Molecular Weight	286.37 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	286.18925731 g/mol
Monoisotopic Mass	286.18925731 g/mol
Topological Polar Surface Area	78.9 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

CAS 929693-30-1