Avibactam Impurity 77

CAT: 1596-AR-A07676-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-A07676-02Size:25 Units

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

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CAS Number

1463501-46-3

Molecular Formula

C20H30N2O5

Molecular Weight

378.47

API Name

Avibactam

Chemical Information

(2S,5R)-1-tert-butyl 2-ethyl 5-((benzyloxy)amino)piperidine-1,2-dicarboxylate

CAS Number	1463501-46-3
PubChem CID	86700665
IUPAC Name	1-O-tert-butyl 2-O-ethyl (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate
Molecular Formula	C20H30N2O5
Molecular Weight	378.5
XLogP	3.1
Topological Polar Surface Area	77.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Heavy Atom Count	27
Formal Charge	0
Complexity	485

SMILES

CCOC(=O)[C@@H]1CC[C@H](CN1C(=O)OC(C)(C)C)NOCC2=CC=CC=C2

InChI

InChI=1S/C20H30N2O5/c1-5-25-18(23)17-12-11-16(13-22(17)19(24)27-20(2,3)4)21-26-14-15-9-7-6-8-10-15/h6-10,16-17,21H,5,11-14H2,1-4H3/t16-,17+/m1/s1

InChIKey

SMKPOQAIVWXDFN-SJORKVTESA-N

Chemical Structure

2D Structure

CAS: 1463501-46-3

CID: 86700665

Formula: C20H30N2O5

MW: 378.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	378.5
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	378.21547206
Monoisotopic Mass	378.21547206
Topological Polar Surface Area	77.1 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	485
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