Edoxaban Impurity 3 Oxalate

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CAS Number

2081883-55-6

Synonyms

Tert-butyl ((1R,2S,5R) -2-amino-5- (dimethylcarbamoyl) cyclohexyl) carbamate oxalate

Molecular Formula

C14H27N3O3. C2H2O4

Molecular Weight

285.39 90.04

API Name

Edoxaban

Chemical Information

tert-Butyl ((1S,2R,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl)carbamate

CAS Number	2081883-55-6
PubChem CID	132499044
IUPAC Name	tert-butyl N-[(1S,2R,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate
Molecular Formula	C14H27N3O3
Molecular Weight	285.38
XLogP	0.4
Topological Polar Surface Area	84.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	20
Formal Charge	0
Complexity	363

SMILES

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

InChI

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

InChIKey

JCHIBKSSZNWERE-AXFHLTTASA-N

Chemical Structure

2D Structure

CAS: 2081883-55-6

CID: 132499044

Formula: C14H27N3O3

MW: 285.38

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	285.38
XLogP3	0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	285.20524173
Monoisotopic Mass	285.20524173
Topological Polar Surface Area	84.7 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
Compound Is Canonicalized	Yes

Catalog	Name
AR-E01041-01	Edoxaban Impurity 4 Oxalate
AR-E09382-01	Edoxaban Impurity 3 (1R,2S,5R) Oxalate
AR-E09323-01	Edoxaban Impurity 15 (1R,2S,5S) Oxalate
AR-E09385-01	Edoxaban Impurity 25 (1S,2R,5R) Oxalate
AR-E09383-01	Edoxaban Impurity 4 (1S,2R,5S) Oxalate
AR-E09326-01	Edoxaban Impurity 27 (1R,2R,5R) Oxalate
AR-E09325-01	Edoxaban Impurity 23 (1S,2S,5R) Oxalate
AR-E01062-01	Edoxaban Impurity 25 (1R,2S,5R) Oxalate Salt
AR-E01036-01	Edoxaban Impurity H
AR-E09040-01	Edoxaban Bromo Impurity