3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid

C10H11BO5 — CID 175784844

IUPAC3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc([C@H]2C[C@H]2B(O)O)c1O
InChIInChI=1S/C10H11BO5/c12-9-5(7-4-8(7)11(15)16)2-1-3-6(9)10(13)14/h1-3,7-8,12,15-16H,4H2,(H,13,14)/t7-,8-/m1/s1
InChIKeyYZYHFYULSZJYRG-HTQZYQBOSA-N
MW222.00 g/mol
LogP0.42
Rot. Bonds3

About 3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid

3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid (PubChem CID 175784844) has the molecular formula C10H11BO5 and a molecular weight of 222.00 g/mol. Its IUPAC name is 3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid
PubChem CID175784844
Molecular FormulaC10H11BO5
Molecular Weight222.00 g/mol
Exact Mass222.07
IUPAC Name3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc([C@H]2C[C@H]2B(O)O)c1O
InChIInChI=1S/C10H11BO5/c12-9-5(7-4-8(7)11(15)16)2-1-3-6(9)10(13)14/h1-3,7-8,12,15-16H,4H2,(H,13,14)/t7-,8-/m1/s1
InChIKeyYZYHFYULSZJYRG-HTQZYQBOSA-N
XLogP0.42
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.00
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid?
The IUPAC name of 3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid (CID 175784844) is 3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid is O=C(O)c1cccc([C@H]2C[C@H]2B(O)O)c1O.
What is the InChIKey of 3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid?
The InChIKey is YZYHFYULSZJYRG-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H11BO5/c12-9-5(7-4-8(7)11(15)16)2-1-3-6(9)10(13)14/h1-3,7-8,12,15-16H,4H2,(H,13,14)/t7-,8-/m1/s1.
What are the key properties of 3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid?
3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid has a molecular weight of 222.00 g/mol, XLogP of 0.42, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 175784844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).