Nirmatrelvir Impurity 3

CAT: 1299-RM-N070003-01Size: 10 mgDry Ice: NoHazardous: No

1 / 1

CAT#:1299-RM-N070003-01Size:10 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

2755812-45-2

Synonyms

(1R,2S,5S) -3- ((S) -3,3-dimethyl-2- (2,2,2-trifluoroacetamido) butanoyl) -6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

Molecular Formula

C16H23F3N2O4

Molecular Weight

364.37

Target Alternative Name

Nirmatrelvir

Product Name Synonym

(1R,2S,5S) -3- ((S) -3,3-dimethyl-2- (2,2,2-trifluoroacetamido) butanoyl) -6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

Chemical Information

(1R,2S,5S)-6,6-dimethyl-3-(3-methyl-N-(trifluoroacetyl)-L-valyl)-3-azabicyclo(3.1.0)hexane-2-carboxylic acid

CAS Number	2755812-45-2
PubChem CID	163226911
IUPAC Name	(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
Molecular Formula	C16H23F3N2O4
Molecular Weight	364.36
XLogP	2.8
Topological Polar Surface Area	86.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	25
Formal Charge	0
Complexity	609

SMILES

CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)O)C

InChI

InChI=1S/C16H23F3N2O4/c1-14(2,3)10(20-13(25)16(17,18)19)11(22)21-6-7-8(15(7,4)5)9(21)12(23)24/h7-10H,6H2,1-5H3,(H,20,25)(H,23,24)/t7-,8-,9-,10+/m0/s1

InChIKey

JDMCUFJAHAVBLQ-AATLWQCWSA-N

Chemical Structure

2D Structure

CAS: 2755812-45-2

CID: 163226911

Formula: C16H23F3N2O4

MW: 364.36

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	364.36
XLogP3	2.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	364.16099171
Monoisotopic Mass	364.16099171
Topological Polar Surface Area	86.7 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	609
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
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
RM-G271003-01	Gc376 Impurity 3; Nirmatrelvir Impurity
RG-A260270-01	Nirmatrelvir Impurity A
RM-N070084-01	Nirmatrelvir Impurity 84
RM-N070083-01	Nirmatrelvir Impurity 83
RM-N070013-01	Nirmatrelvir Impurity 13
RM-N070011-01	Nirmatrelvir Impurity 11
RM-N070044-01	Nirmatrelvir Impurity 44
RM-N070035-01	Nirmatrelvir Impurity 35
RM-N070052-01	Nirmatrelvir Impurity 52
RM-N070056-01	Nirmatrelvir Impurity 56