Saptagir Laboratories

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

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5-Methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-ca...

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CAS Number

720720-96-7

End Use API

Edoxaban Tosylate

About the Company

Saptagir Laboratories Private incorporated in 2016, is a manufacturer and supplier of Active Pharmaceutic...

Saptagir Laboratories Private incorporated in 2016, is a manufacturer and supplier of Active Pharmaceutical Ingredients (APIs) and Intermediates for a wide range of therapeutic categories specifically focusing on Anti-Fungal and Anti-Platelets. Our vision is to attain market leadership in development of innovator molecules for the domestic and export market. We are one of the leading manufacturers in Asia for Terbinafine Hydrochloride, Prasugrel, Ezetimibe, Solifenacine Succinate and Pregabalin. DMF and EU Written Confirmation is available for our premier product; Terbinafine Hydrochloride. CEP & Korean DMF are under filing.

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