2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine

C16H24BNO2 — CID 142374610

IUPAC2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
SMILESCC1(C)OB(c2cccc(C3CCCN3)c2)OC1(C)C
InChIInChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)13-8-5-7-12(11-13)14-9-6-10-18-14/h5,7-8,11,14,18H,6,9-10H2,1-4H3
InChIKeySLQIKKGOYXFPAE-UHFFFAOYSA-N
MW273.19 g/mol
LogP2.41
Rot. Bonds2

About 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine

2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine (PubChem CID 142374610) has the molecular formula C16H24BNO2 and a molecular weight of 273.19 g/mol. Its IUPAC name is 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine.

Molecular Properties

Compound Name2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
PubChem CID142374610
Molecular FormulaC16H24BNO2
Molecular Weight273.19 g/mol
Exact Mass273.19
IUPAC Name2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
SMILESCC1(C)OB(c2cccc(C3CCCN3)c2)OC1(C)C
InChIInChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)13-8-5-7-12(11-13)14-9-6-10-18-14/h5,7-8,11,14,18H,6,9-10H2,1-4H3
InChIKeySLQIKKGOYXFPAE-UHFFFAOYSA-N
XLogP2.41
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 52.41
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 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
The IUPAC name of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine (CID 142374610) is 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine.
What is the SMILES notation for 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
The canonical SMILES for 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine is CC1(C)OB(c2cccc(C3CCCN3)c2)OC1(C)C.
What is the InChIKey of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
The InChIKey is SLQIKKGOYXFPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)13-8-5-7-12(11-13)14-9-6-10-18-14/h5,7-8,11,14,18H,6,9-10H2,1-4H3.
What are the key properties of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine has a molecular weight of 273.19 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine is sourced from PubChem (CID 142374610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).