Nirmatrelvir Impurity 44

CAT: 1596-AR-N08852-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-N08852-01Size:10 Units

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CAS Number

2713439-69-9

Molecular Formula

C13H20N2O5

Molecular Weight

271.32

API Name

Nirmatrelvir

Chemical Information

1,1-Dimethylethyl N-((1S)-2-amino-2-oxo-1-(((3S)-2-oxo-3-pyrrolidinyl)methyl)ethyl)carbamate

CAS Number	2713439-69-9
PubChem CID	162466353
IUPAC Name	tert-butyl N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamate
Molecular Formula	C12H21N3O4
Molecular Weight	271.31
XLogP	-0.3
Topological Polar Surface Area	111
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	19
Formal Charge	0
Complexity	376

SMILES

CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)N

InChI

InChI=1S/C12H21N3O4/c1-12(2,3)19-11(18)15-8(9(13)16)6-7-4-5-14-10(7)17/h7-8H,4-6H2,1-3H3,(H2,13,16)(H,14,17)(H,15,18)/t7-,8-/m0/s1

InChIKey

OLDXTJLUDRYYEB-YUMQZZPRSA-N

Chemical Structure

2D Structure

CAS: 2713439-69-9

CID: 162466353

Formula: C12H21N3O4

MW: 271.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	271.31
XLogP3	-0.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	271.15320616
Monoisotopic Mass	271.15320616
Topological Polar Surface Area	111 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	376
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