Mirogabalin Impurity 2

CAT: 1596-AR-M04815-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-M04815-02Size:25 Units

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CAS Number

1415817-44-5

Synonyms

Tert-butyl 2- ((1R,5S,6R) -6- (aminomethyl) -3-ethylbicyclo[3.2.0]hept-3-en-6-yl) acetate

Molecular Formula

C16H27NO2

Molecular Weight

265.40

API Name

Mirogabalin

Chemical Information

Mirogabalin Impurity N60

CAS Number	1415817-44-5
PubChem CID	66803704
IUPAC Name	tert-butyl 2-[(1R,5S,6R)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
Molecular Formula	C16H27NO2
Molecular Weight	265.39
XLogP	1.9
Topological Polar Surface Area	52.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Heavy Atom Count	19
Formal Charge	0
Complexity	394

SMILES

CCC1=C[C@@H]2[C@H](C1)C[C@]2(CC(=O)OC(C)(C)C)CN

InChI

InChI=1S/C16H27NO2/c1-5-11-6-12-8-16(10-17,13(12)7-11)9-14(18)19-15(2,3)4/h7,12-13H,5-6,8-10,17H2,1-4H3/t12-,13-,16+/m1/s1

InChIKey

IZXVSXNNJJCZQI-IOASZLSFSA-N

Chemical Structure

2D Structure

CAS: 1415817-44-5

CID: 66803704

Formula: C16H27NO2

MW: 265.39

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	265.39
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	265.204179104
Monoisotopic Mass	265.204179104
Topological Polar Surface Area	52.3 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	394
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