CID 171771019

C11H13BF2NO4 — CID 171771019

IUPAC—
SMILESC[C@@](N)(Cc1ccc(O[B]O)cc1C(F)F)C(=O)O
InChIInChI=1S/C11H13BF2NO4/c1-11(15,10(16)17)5-6-2-3-7(19-12-18)4-8(6)9(13)14/h2-4,9,18H,5,15H2,1H3,(H,16,17)/t11-/m1/s1
InChIKeyGEVRYPNBFOSYHS-LLVKDONJSA-N
MW272.04 g/mol
LogP0.87
Rot. Bonds6

About CID 171771019

CID 171771019 (PubChem CID 171771019) has the molecular formula C11H13BF2NO4 and a molecular weight of 272.04 g/mol.

Molecular Properties

Compound NameCID 171771019
PubChem CID171771019
Molecular FormulaC11H13BF2NO4
Molecular Weight272.04 g/mol
Exact Mass272.09
IUPAC Name—
SMILESC[C@@](N)(Cc1ccc(O[B]O)cc1C(F)F)C(=O)O
InChIInChI=1S/C11H13BF2NO4/c1-11(15,10(16)17)5-6-2-3-7(19-12-18)4-8(6)9(13)14/h2-4,9,18H,5,15H2,1H3,(H,16,17)/t11-/m1/s1
InChIKeyGEVRYPNBFOSYHS-LLVKDONJSA-N
XLogP0.87
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.04
LogP ≤ 50.87
H-Bond Donors ≤ 53
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 CID 171771019?
The IUPAC name of CID 171771019 (CID 171771019) is not available.
What is the SMILES notation for CID 171771019?
The canonical SMILES for CID 171771019 is C[C@@](N)(Cc1ccc(O[B]O)cc1C(F)F)C(=O)O.
What is the InChIKey of CID 171771019?
The InChIKey is GEVRYPNBFOSYHS-LLVKDONJSA-N. The full InChI is InChI=1S/C11H13BF2NO4/c1-11(15,10(16)17)5-6-2-3-7(19-12-18)4-8(6)9(13)14/h2-4,9,18H,5,15H2,1H3,(H,16,17)/t11-/m1/s1.
What are the key properties of CID 171771019?
CID 171771019 has a molecular weight of 272.04 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171771019 is sourced from PubChem (CID 171771019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).