Nirmatrelvir Impurity 34

CAT: 1596-AR-N08837-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-N08837-01Size:10 Units

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CAS Number

2768834-00-8

Molecular Formula

C11H16N2

Molecular Weight

286.33

API Name

Nirmatrelvir

Chemical Information

Methyl (2R)-2-(tert-butoxycarbonylamino)-3-[(3S)-2-oxopyrrolidin-3-YL]propanoate

CAS Number	2768834-00-8
PubChem CID	124582723
IUPAC Name	methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
Molecular Formula	C13H22N2O5
Molecular Weight	286.32
XLogP	0.7
Topological Polar Surface Area	93.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	20
Formal Charge	0
Complexity	389

SMILES

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

InChI

InChI=1S/C13H22N2O5/c1-13(2,3)20-12(18)15-9(11(17)19-4)7-8-5-6-14-10(8)16/h8-9H,5-7H2,1-4H3,(H,14,16)(H,15,18)/t8-,9+/m0/s1

InChIKey

HTQMBOWAEPNWLI-DTWKUNHWSA-N

Chemical Structure

2D Structure

CAS: 2768834-00-8

CID: 124582723

Formula: C13H22N2O5

MW: 286.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	286.32
XLogP3	0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	286.15287181
Monoisotopic Mass	286.15287181
Topological Polar Surface Area	93.7 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	389
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