Xeruborbactam

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1aR,7bS)-5-fluoro-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

2.1.2 InChI

InChI=1S/C10H8BFO4/c12-7-2-1-4-5-3-6(5)11(15)16-9(4)8(7)10(13)14/h1-2,5-6,15H,3H2,(H,13,14)/t5-,6-/m1/s1

2.1.3 InChI Key

KOHUFVUIYUCFNG-PHDIDXHHSA-N

2.1.4 Canonical SMILES

B1(C2CC2C3=C(O1)C(=C(C=C3)F)C(=O)O)O

2.1.5 Isomeric SMILES

B1([C@@H]2C[C@@H]2C3=C(O1)C(=C(C=C3)F)C(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

DE79L822UY

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Xeruborbactam [inn]

2. De79l822uy

3. Chembl4633785

4. 2170834-63-4

5. Benzo(e)cycloprop(c)(1,2)oxaborin-4-carboxylic Acid, 5-fluoro-1,1a,2,7b-tetrahydro-2-hydroxy-, (1ar,7bs)-

6. Unii-de79l822uy

7. Bdbm50541448

8. Hy-136069

9. Cs-0119486

2.4 Create Date

2019-12-06

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₈BFO₄
Molecular Weight	221.98 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	222.0499671 g/mol
Monoisotopic Mass	222.0499671 g/mol
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	326
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

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