[(5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidin-1-yl]-methylborinic acid

C19H19BFNO3 — CID 123596152

IUPAC[(5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidin-1-yl]-methylborinic acid
SMILESCB(O)N1C(=O)C(C=O)C[C@H]1Cc1ccc(-c2cccc(F)c2)cc1
InChIInChI=1S/C19H19BFNO3/c1-20(25)22-18(11-16(12-23)19(22)24)9-13-5-7-14(8-6-13)15-3-2-4-17(21)10-15/h2-8,10,12,16,18,25H,9,11H2,1H3/t16?,18-/m1/s1
InChIKeyROQFMVUGLXFBHU-UHUGOGIASA-N
MW339.18 g/mol
LogP2.56
Rot. Bonds5

About [(5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidin-1-yl]-methylborinic acid

[(5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidin-1-yl]-methylborinic acid (PubChem CID 123596152) has the molecular formula C19H19BFNO3 and a molecular weight of 339.18 g/mol. Its IUPAC name is [(5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidin-1-yl]-methylborinic acid
PubChem CID123596152
Molecular FormulaC19H19BFNO3
Molecular Weight339.18 g/mol
Exact Mass339.14
IUPAC Name[(5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidin-1-yl]-methylborinic acid
SMILESCB(O)N1C(=O)C(C=O)C[C@H]1Cc1ccc(-c2cccc(F)c2)cc1
InChIInChI=1S/C19H19BFNO3/c1-20(25)22-18(11-16(12-23)19(22)24)9-13-5-7-14(8-6-13)15-3-2-4-17(21)10-15/h2-8,10,12,16,18,25H,9,11H2,1H3/t16?,18-/m1/s1
InChIKeyROQFMVUGLXFBHU-UHUGOGIASA-N
XLogP2.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidin-1-yl]-methylborinic acid?
The IUPAC name of [(5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidin-1-yl]-methylborinic acid (CID 123596152) is [(5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidin-1-yl]-methylborinic acid.
What is the SMILES notation for [(5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidin-1-yl]-methylborinic acid?
The canonical SMILES for [(5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidin-1-yl]-methylborinic acid is CB(O)N1C(=O)C(C=O)C[C@H]1Cc1ccc(-c2cccc(F)c2)cc1.
What is the InChIKey of [(5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidin-1-yl]-methylborinic acid?
The InChIKey is ROQFMVUGLXFBHU-UHUGOGIASA-N. The full InChI is InChI=1S/C19H19BFNO3/c1-20(25)22-18(11-16(12-23)19(22)24)9-13-5-7-14(8-6-13)15-3-2-4-17(21)10-15/h2-8,10,12,16,18,25H,9,11H2,1H3/t16?,18-/m1/s1.
What are the key properties of [(5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidin-1-yl]-methylborinic acid?
[(5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidin-1-yl]-methylborinic acid has a molecular weight of 339.18 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 123596152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).