methyl-[(3R)-3-[(N-methylsulfonylanilino)methyl]piperidin-1-yl]borinic acid

C14H23BN2O3S — CID 59991008

IUPACmethyl-[(3R)-3-[(N-methylsulfonylanilino)methyl]piperidin-1-yl]borinic acid
SMILESCB(O)N1CCC[C@@H](CN(c2ccccc2)S(C)(=O)=O)C1
InChIInChI=1S/C14H23BN2O3S/c1-15(18)16-10-6-7-13(11-16)12-17(21(2,19)20)14-8-4-3-5-9-14/h3-5,8-9,13,18H,6-7,10-12H2,1-2H3/t13-/m1/s1
InChIKeyLBMITDJKNVYOBT-CYBMUJFWSA-N
MW310.23 g/mol
LogP1.27
Rot. Bonds5

About methyl-[(3R)-3-[(N-methylsulfonylanilino)methyl]piperidin-1-yl]borinic acid

methyl-[(3R)-3-[(N-methylsulfonylanilino)methyl]piperidin-1-yl]borinic acid (PubChem CID 59991008) has the molecular formula C14H23BN2O3S and a molecular weight of 310.23 g/mol. Its IUPAC name is methyl-[(3R)-3-[(N-methylsulfonylanilino)methyl]piperidin-1-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[(3R)-3-[(N-methylsulfonylanilino)methyl]piperidin-1-yl]borinic acid
PubChem CID59991008
Molecular FormulaC14H23BN2O3S
Molecular Weight310.23 g/mol
Exact Mass310.15
IUPAC Namemethyl-[(3R)-3-[(N-methylsulfonylanilino)methyl]piperidin-1-yl]borinic acid
SMILESCB(O)N1CCC[C@@H](CN(c2ccccc2)S(C)(=O)=O)C1
InChIInChI=1S/C14H23BN2O3S/c1-15(18)16-10-6-7-13(11-16)12-17(21(2,19)20)14-8-4-3-5-9-14/h3-5,8-9,13,18H,6-7,10-12H2,1-2H3/t13-/m1/s1
InChIKeyLBMITDJKNVYOBT-CYBMUJFWSA-N
XLogP1.27
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl-[(3R)-3-[(N-methylsulfonylanilino)methyl]piperidin-1-yl]borinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl-[(3R)-3-[(N-methylsulfonylanilino)methyl]piperidin-1-yl]borinic acid?
The IUPAC name of methyl-[(3R)-3-[(N-methylsulfonylanilino)methyl]piperidin-1-yl]borinic acid (CID 59991008) is methyl-[(3R)-3-[(N-methylsulfonylanilino)methyl]piperidin-1-yl]borinic acid.
What is the SMILES notation for methyl-[(3R)-3-[(N-methylsulfonylanilino)methyl]piperidin-1-yl]borinic acid?
The canonical SMILES for methyl-[(3R)-3-[(N-methylsulfonylanilino)methyl]piperidin-1-yl]borinic acid is CB(O)N1CCC[C@@H](CN(c2ccccc2)S(C)(=O)=O)C1.
What is the InChIKey of methyl-[(3R)-3-[(N-methylsulfonylanilino)methyl]piperidin-1-yl]borinic acid?
The InChIKey is LBMITDJKNVYOBT-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H23BN2O3S/c1-15(18)16-10-6-7-13(11-16)12-17(21(2,19)20)14-8-4-3-5-9-14/h3-5,8-9,13,18H,6-7,10-12H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl-[(3R)-3-[(N-methylsulfonylanilino)methyl]piperidin-1-yl]borinic acid?
methyl-[(3R)-3-[(N-methylsulfonylanilino)methyl]piperidin-1-yl]borinic acid has a molecular weight of 310.23 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(3R)-3-[(N-methylsulfonylanilino)methyl]piperidin-1-yl]borinic acid is sourced from PubChem (CID 59991008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).