methyl-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]borinic acid

C16H25BN2O — CID 59764673

IUPACmethyl-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]borinic acid
SMILESCB(O)N1CCC(N2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C16H25BN2O/c1-17(20)19-12-9-16(13-19)18-10-7-15(8-11-18)14-5-3-2-4-6-14/h2-6,15-16,20H,7-13H2,1H3
InChIKeyLQDIZDIRQRWSED-UHFFFAOYSA-N
MW272.20 g/mol
LogP2.05
Rot. Bonds3

About methyl-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]borinic acid

methyl-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]borinic acid (PubChem CID 59764673) has the molecular formula C16H25BN2O and a molecular weight of 272.20 g/mol. Its IUPAC name is methyl-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]borinic acid
PubChem CID59764673
Molecular FormulaC16H25BN2O
Molecular Weight272.20 g/mol
Exact Mass272.21
IUPAC Namemethyl-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]borinic acid
SMILESCB(O)N1CCC(N2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C16H25BN2O/c1-17(20)19-12-9-16(13-19)18-10-7-15(8-11-18)14-5-3-2-4-6-14/h2-6,15-16,20H,7-13H2,1H3
InChIKeyLQDIZDIRQRWSED-UHFFFAOYSA-N
XLogP2.05
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.20
LogP ≤ 52.05
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-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]borinic acid?
The IUPAC name of methyl-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]borinic acid (CID 59764673) is methyl-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]borinic acid.
What is the SMILES notation for methyl-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]borinic acid?
The canonical SMILES for methyl-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]borinic acid is CB(O)N1CCC(N2CCC(c3ccccc3)CC2)C1.
What is the InChIKey of methyl-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]borinic acid?
The InChIKey is LQDIZDIRQRWSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN2O/c1-17(20)19-12-9-16(13-19)18-10-7-15(8-11-18)14-5-3-2-4-6-14/h2-6,15-16,20H,7-13H2,1H3.
What are the key properties of methyl-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]borinic acid?
methyl-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]borinic acid has a molecular weight of 272.20 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]borinic acid is sourced from PubChem (CID 59764673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).