Vildagliptin

CAT: 0127-OR1029298-03Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR1029298-03Size:25 g

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CAS Number

274901-16-5

Synonyms

(2S) -1-[2-[ (3-hydroxy-1-adamantyl) amino]acetyl]pyrrolidine-2-carbonitrile

Purity

98%

Smiles

C1C[C@H](N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N

Chemical Information

Vildagliptin

Vildagliptin is an amino acid amide.

CAS Number	274901-16-5
PubChem CID	6918537
IUPAC Name	(2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
Molecular Formula	C17H25N3O2
Molecular Weight	303.4
XLogP	0.9
Topological Polar Surface Area	76.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	22
Formal Charge	0
Complexity	523

SMILES

C1C[C@H](N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N

InChI

InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1

InChIKey

SYOKIDBDQMKNDQ-XWTIBIIYSA-N

Chemical Structure

2D Structure

CAS: 274901-16-5

CID: 6918537

Formula: C17H25N3O2

MW: 303.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	303.4
XLogP3	0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	303.19467705
Monoisotopic Mass	303.19467705
Topological Polar Surface Area	76.4 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	523
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FV29102-01	Vildagliptin