3-[(9R)-2-fluoro-7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylpropanoic acid

C11H13BFO5- — CID 172651711

IUPAC3-[(9R)-2-fluoro-7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylpropanoic acid
SMILESCC(C[C@H]1O[B-](O)(O)c2cccc(F)c21)C(=O)O
InChIInChI=1S/C11H13BFO5/c1-6(11(14)15)5-9-10-7(12(16,17)18-9)3-2-4-8(10)13/h2-4,6,9,16-17H,5H2,1H3,(H,14,15)/q-1/t6?,9-/m1/s1
InChIKeyCSPOJZNNDQBIRG-IOJJLOCKSA-N
MW255.03 g/mol
LogP0.14
Rot. Bonds3

About 3-[(9R)-2-fluoro-7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylpropanoic acid

3-[(9R)-2-fluoro-7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylpropanoic acid (PubChem CID 172651711) has the molecular formula C11H13BFO5- and a molecular weight of 255.03 g/mol. Its IUPAC name is 3-[(9R)-2-fluoro-7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(9R)-2-fluoro-7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylpropanoic acid
PubChem CID172651711
Molecular FormulaC11H13BFO5-
Molecular Weight255.03 g/mol
Exact Mass255.08
IUPAC Name3-[(9R)-2-fluoro-7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylpropanoic acid
SMILESCC(C[C@H]1O[B-](O)(O)c2cccc(F)c21)C(=O)O
InChIInChI=1S/C11H13BFO5/c1-6(11(14)15)5-9-10-7(12(16,17)18-9)3-2-4-8(10)13/h2-4,6,9,16-17H,5H2,1H3,(H,14,15)/q-1/t6?,9-/m1/s1
InChIKeyCSPOJZNNDQBIRG-IOJJLOCKSA-N
XLogP0.14
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.03
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(9R)-2-fluoro-7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(9R)-2-fluoro-7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[(9R)-2-fluoro-7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylpropanoic acid (CID 172651711) is 3-[(9R)-2-fluoro-7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(9R)-2-fluoro-7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(9R)-2-fluoro-7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylpropanoic acid is CC(C[C@H]1O[B-](O)(O)c2cccc(F)c21)C(=O)O.
What is the InChIKey of 3-[(9R)-2-fluoro-7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylpropanoic acid?
The InChIKey is CSPOJZNNDQBIRG-IOJJLOCKSA-N. The full InChI is InChI=1S/C11H13BFO5/c1-6(11(14)15)5-9-10-7(12(16,17)18-9)3-2-4-8(10)13/h2-4,6,9,16-17H,5H2,1H3,(H,14,15)/q-1/t6?,9-/m1/s1.
What are the key properties of 3-[(9R)-2-fluoro-7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylpropanoic acid?
3-[(9R)-2-fluoro-7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylpropanoic acid has a molecular weight of 255.03 g/mol, XLogP of 0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9R)-2-fluoro-7,7-dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-yl]-2-methylpropanoic acid is sourced from PubChem (CID 172651711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).