[(5S)-3-formyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]-methylborinic acid

C19H20BNO3 — CID 123485872

IUPAC[(5S)-3-formyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]-methylborinic acid
SMILESCB(O)N1C(=O)C(C=O)C[C@H]1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H20BNO3/c1-20(24)21-18(12-17(13-22)19(21)23)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,13,17-18,24H,11-12H2,1H3/t17?,18-/m1/s1
InChIKeyHZPSJHOLFPJDAH-QRWMCTBCSA-N
MW321.19 g/mol
LogP2.42
Rot. Bonds5

About [(5S)-3-formyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]-methylborinic acid

[(5S)-3-formyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]-methylborinic acid (PubChem CID 123485872) has the molecular formula C19H20BNO3 and a molecular weight of 321.19 g/mol. Its IUPAC name is [(5S)-3-formyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(5S)-3-formyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]-methylborinic acid
PubChem CID123485872
Molecular FormulaC19H20BNO3
Molecular Weight321.19 g/mol
Exact Mass321.15
IUPAC Name[(5S)-3-formyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]-methylborinic acid
SMILESCB(O)N1C(=O)C(C=O)C[C@H]1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H20BNO3/c1-20(24)21-18(12-17(13-22)19(21)23)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,13,17-18,24H,11-12H2,1H3/t17?,18-/m1/s1
InChIKeyHZPSJHOLFPJDAH-QRWMCTBCSA-N
XLogP2.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 52.42
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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Related Compounds

[(5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidin-1-yl]-methylborinic acid
CID 123596152
tert-butyl (5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidine-1-carboxylate
CID 123146369
CID 123933845
CID 123933845
1-(2,2-dimethylpropanoyl)-3-hydroxy-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 77393256
(5S)-1-acetyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 59318478
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70974571
prop-1-en-2-yl (5R)-3-hydroxy-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 67987687
formic acid;(5S)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;propane
CID 143719686
3-benzoyl-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 67326426
(3S)-3-benzoyl-1-(2-phenylethenyl)-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 67326431
CID 90396047
CID 90396047
tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 53312072

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-formyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]-methylborinic acid?
The IUPAC name of [(5S)-3-formyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]-methylborinic acid (CID 123485872) is [(5S)-3-formyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]-methylborinic acid.
What is the SMILES notation for [(5S)-3-formyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]-methylborinic acid?
The canonical SMILES for [(5S)-3-formyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]-methylborinic acid is CB(O)N1C(=O)C(C=O)C[C@H]1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(5S)-3-formyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]-methylborinic acid?
The InChIKey is HZPSJHOLFPJDAH-QRWMCTBCSA-N. The full InChI is InChI=1S/C19H20BNO3/c1-20(24)21-18(12-17(13-22)19(21)23)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,13,17-18,24H,11-12H2,1H3/t17?,18-/m1/s1.
What are the key properties of [(5S)-3-formyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]-methylborinic acid?
[(5S)-3-formyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]-methylborinic acid has a molecular weight of 321.19 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-formyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 123485872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).