Absouline

CAT: 0013-GTR19195980-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19195980-03Size:100 mg

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Description

Absouline

CAS Number

112513-33-4

Smiles

[H][C@]12CCCN1CC[C@@H]2NC (=O) \C=C\c1ccc (OC) cc1

Molecular Formula

C17H22N2O2

Molecular Weight

286.37

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Absouline

structure in first source

CAS Number	112513-33-4
PubChem CID	6442818
IUPAC Name	(E)-N-[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-(4-methoxyphenyl)prop-2-enamide
Molecular Formula	C17H22N2O2
Molecular Weight	286.37
XLogP	2.4
Topological Polar Surface Area	41.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	21
Formal Charge	0
Complexity	388

SMILES

COC1=CC=C(C=C1)/C=C/C(=O)N[C@@H]2CCN3[C@H]2CCC3

InChI

InChI=1S/C17H22N2O2/c1-21-14-7-4-13(5-8-14)6-9-17(20)18-15-10-12-19-11-2-3-16(15)19/h4-9,15-16H,2-3,10-12H2,1H3,(H,18,20)/b9-6+/t15-,16+/m1/s1

InChIKey

SBFIICJNXKHXND-GRLYAWNKSA-N

Chemical Structure

2D Structure

CAS: 112513-33-4

CID: 6442818

Formula: C17H22N2O2

MW: 286.37

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	286.37
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	286.168127949
Monoisotopic Mass	286.168127949
Topological Polar Surface Area	41.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	388
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
T29521-01	Absouline