Upadacitinib Impurity 3

CAT: 1596-AR-U01296-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-U01296-02Size:25 Units

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CAS Number

1428243-26-8

Synonyms

Benzyl (3R,4S) -3- (2-bromoacetyl) -4-ethylpyrrolidine-1-carboxylate

Molecular Formula

C16H20BrNO3

Molecular Weight

354.24

API Name

Upadacitinib

Chemical Information

Benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate

CAS Number	1428243-26-8
PubChem CID	86678506
IUPAC Name	benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate
Molecular Formula	C16H20BrNO3
Molecular Weight	354.24
XLogP	3
Topological Polar Surface Area	46.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Heavy Atom Count	21
Formal Charge	0
Complexity	369

SMILES

CC[C@@H]1CN(C[C@@H]1C(=O)CBr)C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C16H20BrNO3/c1-2-13-9-18(10-14(13)15(19)8-17)16(20)21-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14+/m1/s1

InChIKey

QEFUCTKHMXMWRF-KGLIPLIRSA-N

Chemical Structure

2D Structure

CAS: 1428243-26-8

CID: 86678506

Formula: C16H20BrNO3

MW: 354.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	354.24
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	353.06266
Monoisotopic Mass	353.06266
Topological Polar Surface Area	46.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	369
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-U01441-01	Upadacitinib Nitroso Impurity 3
AR-U01270-01	Upadacitinib Impurity 30
AR-U01289-01	Upadacitinib Impurity 52
AR-U01298-01	Upadacitinib Cyclized Impurity
AR-U01297-01	Upadacitinib Impurity 5
AR-U01295-01	Upadacitinib Impurity 1
AR-U01269-01	Upadacitinib Impurity 28
AR-U01309-01	Upadacitinib Impurity 35
AR-U01304-01	Upadacitinib Impurity 19
AR-U01274-01	Upadacitinib Impurity 34

Catalog	Name
JH919575	Upadacitinib Impurity
CS-O-63471	Upadacitinib Impurity 63
CS-O-61127	Upadacitinib Impurity 22
CS-O-58516	Upadacitinib Impurity 34
CS-O-45302	Upadacitinib Amide Impurity
CS-O-40373	Upadacitinib Impurity 10
RM-U220072-01	Upadacitinib Impurity 72
RM-U220071-01	Upadacitinib Impurity 71
RM-U220070-01	Upadacitinib Impurity 70
RM-U220069-01	Upadacitinib Impurity 69