methyl-(2-methyl-3-oxo-5-phenylpyrrolidin-1-yl)borinic acid

C12H16BNO2 — CID 58664187

IUPACmethyl-(2-methyl-3-oxo-5-phenylpyrrolidin-1-yl)borinic acid
SMILESCB(O)N1C(C)C(=O)CC1c1ccccc1
InChIInChI=1S/C12H16BNO2/c1-9-12(15)8-11(14(9)13(2)16)10-6-4-3-5-7-10/h3-7,9,11,16H,8H2,1-2H3
InChIKeyFPJPCBBBLCMVIT-UHFFFAOYSA-N
MW217.08 g/mol
LogP1.50
Rot. Bonds2

About methyl-(2-methyl-3-oxo-5-phenylpyrrolidin-1-yl)borinic acid

methyl-(2-methyl-3-oxo-5-phenylpyrrolidin-1-yl)borinic acid (PubChem CID 58664187) has the molecular formula C12H16BNO2 and a molecular weight of 217.08 g/mol. Its IUPAC name is methyl-(2-methyl-3-oxo-5-phenylpyrrolidin-1-yl)borinic acid.

Molecular Properties

Compound Namemethyl-(2-methyl-3-oxo-5-phenylpyrrolidin-1-yl)borinic acid
PubChem CID58664187
Molecular FormulaC12H16BNO2
Molecular Weight217.08 g/mol
Exact Mass217.13
IUPAC Namemethyl-(2-methyl-3-oxo-5-phenylpyrrolidin-1-yl)borinic acid
SMILESCB(O)N1C(C)C(=O)CC1c1ccccc1
InChIInChI=1S/C12H16BNO2/c1-9-12(15)8-11(14(9)13(2)16)10-6-4-3-5-7-10/h3-7,9,11,16H,8H2,1-2H3
InChIKeyFPJPCBBBLCMVIT-UHFFFAOYSA-N
XLogP1.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.08
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl-(2-methyl-3-oxo-5-phenylpyrrolidin-1-yl)borinic acid?
The IUPAC name of methyl-(2-methyl-3-oxo-5-phenylpyrrolidin-1-yl)borinic acid (CID 58664187) is methyl-(2-methyl-3-oxo-5-phenylpyrrolidin-1-yl)borinic acid.
What is the SMILES notation for methyl-(2-methyl-3-oxo-5-phenylpyrrolidin-1-yl)borinic acid?
The canonical SMILES for methyl-(2-methyl-3-oxo-5-phenylpyrrolidin-1-yl)borinic acid is CB(O)N1C(C)C(=O)CC1c1ccccc1.
What is the InChIKey of methyl-(2-methyl-3-oxo-5-phenylpyrrolidin-1-yl)borinic acid?
The InChIKey is FPJPCBBBLCMVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO2/c1-9-12(15)8-11(14(9)13(2)16)10-6-4-3-5-7-10/h3-7,9,11,16H,8H2,1-2H3.
What are the key properties of methyl-(2-methyl-3-oxo-5-phenylpyrrolidin-1-yl)borinic acid?
methyl-(2-methyl-3-oxo-5-phenylpyrrolidin-1-yl)borinic acid has a molecular weight of 217.08 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(2-methyl-3-oxo-5-phenylpyrrolidin-1-yl)borinic acid is sourced from PubChem (CID 58664187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).