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CAS 709031-43-6

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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

CAS 709031-43-6

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 Formula	C₂₃H₃₃N₃O₄
Molecular Weight	415.5 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	415.24710654 g/mol
Monoisotopic Mass	415.24710654 g/mol
Topological Polar Surface Area	103 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	810
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1