Alogliptin Impurity 9

CAT: 1596-AR-A01747-02Size: 50 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-A01747-02Size:50 Units

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CAS Number

1353254-15-5

Synonyms

(R) -tert-butyl (1- (2-cyanobenzyl) piperidin-3-yl) carbamate

Molecular Formula

C18H25N3O2

Molecular Weight

315.42

API Name

Alogliptin

Chemical Information

tert-Butyl (R)-(1-(2-cyanobenzyl)piperidin-3-yl)carbamate

CAS Number	1353254-15-5
PubChem CID	70652603
IUPAC Name	tert-butyl N-[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]carbamate
Molecular Formula	C18H25N3O2
Molecular Weight	315.4
XLogP	2.7
Topological Polar Surface Area	65.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	23
Formal Charge	0
Complexity	449

SMILES

CC(C)(C)OC(=O)N[C@@H]1CCCN(C1)CC2=CC=CC=C2C#N

InChI

InChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)20-16-9-6-10-21(13-16)12-15-8-5-4-7-14(15)11-19/h4-5,7-8,16H,6,9-10,12-13H2,1-3H3,(H,20,22)/t16-/m1/s1

InChIKey

ODIPCQAYAOFFOE-MRXNPFEDSA-N

Chemical Structure

2D Structure

CAS: 1353254-15-5

CID: 70652603

Formula: C18H25N3O2

MW: 315.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	315.4
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	315.19467705
Monoisotopic Mass	315.19467705
Topological Polar Surface Area	65.4 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	449
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes