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

C17H26BNO2 — CID 140741790

IUPAC2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
SMILESCC1(C)OB(c2ccc(CC3CCCN3)cc2)OC1(C)C
InChIInChI=1S/C17H26BNO2/c1-16(2)17(3,4)21-18(20-16)14-9-7-13(8-10-14)12-15-6-5-11-19-15/h7-10,15,19H,5-6,11-12H2,1-4H3
InChIKeyJZCZKIQFGSECQM-UHFFFAOYSA-N
MW287.21 g/mol
LogP2.28
Rot. Bonds3

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

2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine (PubChem CID 140741790) has the molecular formula C17H26BNO2 and a molecular weight of 287.21 g/mol. Its IUPAC name is 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
PubChem CID140741790
Molecular FormulaC17H26BNO2
Molecular Weight287.21 g/mol
Exact Mass287.21
IUPAC Name2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
SMILESCC1(C)OB(c2ccc(CC3CCCN3)cc2)OC1(C)C
InChIInChI=1S/C17H26BNO2/c1-16(2)17(3,4)21-18(20-16)14-9-7-13(8-10-14)12-15-6-5-11-19-15/h7-10,15,19H,5-6,11-12H2,1-4H3
InChIKeyJZCZKIQFGSECQM-UHFFFAOYSA-N
XLogP2.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 52.28
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-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
The IUPAC name of 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine (CID 140741790) is 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine.
What is the SMILES notation for 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
The canonical SMILES for 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine is CC1(C)OB(c2ccc(CC3CCCN3)cc2)OC1(C)C.
What is the InChIKey of 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
The InChIKey is JZCZKIQFGSECQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO2/c1-16(2)17(3,4)21-18(20-16)14-9-7-13(8-10-14)12-15-6-5-11-19-15/h7-10,15,19H,5-6,11-12H2,1-4H3.
What are the key properties of 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine has a molecular weight of 287.21 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 140741790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).