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Chemistry

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Also known as: Xeruborbactam [inn], De79l822uy, Chembl4633785, 2170834-63-4, Benzo(e)cycloprop(c)(1,2)oxaborin-4-carboxylic acid, 5-fluoro-1,1a,2,7b-tetrahydro-2-hydroxy-, (1ar,7bs)-, Unii-de79l822uy
Molecular Formula
C10H8BFO4
Molecular Weight
221.98  g/mol
InChI Key
KOHUFVUIYUCFNG-PHDIDXHHSA-N
FDA UNII
DE79L822UY

Xeruborbactam
1 2D Structure

Xeruborbactam

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 Weight 221.98 g/mol
Molecular Formula C10H8BFO4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass222.0499671 g/mol
Monoisotopic Mass222.0499671 g/mol
Topological Polar Surface Area66.8 Ų
Heavy Atom Count16
Formal Charge0
Complexity326
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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