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2D Structure
Also known as: 709031-43-6, Tert-butyl n-[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate, Boc-saxagliptin, Tert-butyl [(1s)-2-[(1s,3s,5s)-3-cyano-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxyadamantan-1-yl)-2-oxoethyl]carbamate, Saxagliptin impurity 16, Bcp06845
Molecular Formula
C23H33N3O4
Molecular Weight
415.5  g/mol
InChI Key
DZEAFYQJPRVNIQ-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
tert-butyl N-[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
2.1.2 InChI
InChI=1S/C23H33N3O4/c1-21(2,3)30-20(28)25-18(19(27)26-16(11-24)5-15-6-17(15)26)22-7-13-4-14(8-22)10-23(29,9-13)12-22/h13-18,29H,4-10,12H2,1-3H3,(H,25,28)
2.1.3 InChI Key
DZEAFYQJPRVNIQ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)(C)OC(=O)NC(C(=O)N1C(CC2C1C2)C#N)C34CC5CC(C3)CC(C5)(C4)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 709031-43-6

2. Tert-butyl N-[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate

3. Boc-saxagliptin

4. Tert-butyl [(1s)-2-[(1s,3s,5s)-3-cyano-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxyadamantan-1-yl)-2-oxoethyl]carbamate

5. Saxagliptin Impurity 16

6. Bcp06845

7. Saxagliptin Impurity 16 Pound>>n-[(1s)-2-[(1s,3s,5s)-3-cyano-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-2-oxoethyl]-carbamic Acid 1,1-dimethylethyl Ester

2.3 Create Date
2011-10-30
3 Chemical and Physical Properties
Molecular Weight 415.5 g/mol
Molecular Formula C23H33N3O4
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass415.24710654 g/mol
Monoisotopic Mass415.24710654 g/mol
Topological Polar Surface Area103 Ų
Heavy Atom Count30
Formal Charge0
Complexity810
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1