CID 59734791

C15H18BF2NO4 — CID 59734791

IUPAC—
SMILES[B]C(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@H](C(O)CO)OC1(C)C
InChIInChI=1S/C15H18BF2NO4/c1-15(2)19(14(16)22)11(13(23-15)12(21)7-20)5-8-3-9(17)6-10(18)4-8/h3-4,6,11-13,20-21H,5,7H2,1-2H3/t11-,12?,13+/m0/s1
InChIKeyUCAWCUXYPZWBNN-IAMFDIQRSA-N
MW325.12 g/mol
LogP0.95
Rot. Bonds4

About CID 59734791

CID 59734791 (PubChem CID 59734791) has the molecular formula C15H18BF2NO4 and a molecular weight of 325.12 g/mol.

Molecular Properties

Compound NameCID 59734791
PubChem CID59734791
Molecular FormulaC15H18BF2NO4
Molecular Weight325.12 g/mol
Exact Mass325.13
IUPAC Name—
SMILES[B]C(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@H](C(O)CO)OC1(C)C
InChIInChI=1S/C15H18BF2NO4/c1-15(2)19(14(16)22)11(13(23-15)12(21)7-20)5-8-3-9(17)6-10(18)4-8/h3-4,6,11-13,20-21H,5,7H2,1-2H3/t11-,12?,13+/m0/s1
InChIKeyUCAWCUXYPZWBNN-IAMFDIQRSA-N
XLogP0.95
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 50.95
H-Bond Donors ≤ 52
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 59734791?
The IUPAC name of CID 59734791 (CID 59734791) is not available.
What is the SMILES notation for CID 59734791?
The canonical SMILES for CID 59734791 is [B]C(=O)N1[C@@H](Cc2cc(F)cc(F)c2)[C@H](C(O)CO)OC1(C)C.
What is the InChIKey of CID 59734791?
The InChIKey is UCAWCUXYPZWBNN-IAMFDIQRSA-N. The full InChI is InChI=1S/C15H18BF2NO4/c1-15(2)19(14(16)22)11(13(23-15)12(21)7-20)5-8-3-9(17)6-10(18)4-8/h3-4,6,11-13,20-21H,5,7H2,1-2H3/t11-,12?,13+/m0/s1.
What are the key properties of CID 59734791?
CID 59734791 has a molecular weight of 325.12 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59734791 is sourced from PubChem (CID 59734791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).