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

C17H26BNO2 — CID 174004129

IUPAC3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
SMILESCC1(C)OB(c2ccc(CC3CCNC3)cc2)OC1(C)C
InChIInChI=1S/C17H26BNO2/c1-16(2)17(3,4)21-18(20-16)15-7-5-13(6-8-15)11-14-9-10-19-12-14/h5-8,14,19H,9-12H2,1-4H3
InChIKeyKEUCICBGBTVBOC-UHFFFAOYSA-N
MW287.21 g/mol
LogP2.14
Rot. Bonds3

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

3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine (PubChem CID 174004129) has the molecular formula C17H26BNO2 and a molecular weight of 287.21 g/mol. Its IUPAC name is 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
PubChem CID174004129
Molecular FormulaC17H26BNO2
Molecular Weight287.21 g/mol
Exact Mass287.21
IUPAC Name3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
SMILESCC1(C)OB(c2ccc(CC3CCNC3)cc2)OC1(C)C
InChIInChI=1S/C17H26BNO2/c1-16(2)17(3,4)21-18(20-16)15-7-5-13(6-8-15)11-14-9-10-19-12-14/h5-8,14,19H,9-12H2,1-4H3
InChIKeyKEUCICBGBTVBOC-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
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 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
The IUPAC name of 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine (CID 174004129) is 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine.
What is the SMILES notation for 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
The canonical SMILES for 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine is CC1(C)OB(c2ccc(CC3CCNC3)cc2)OC1(C)C.
What is the InChIKey of 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
The InChIKey is KEUCICBGBTVBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO2/c1-16(2)17(3,4)21-18(20-16)15-7-5-13(6-8-15)11-14-9-10-19-12-14/h5-8,14,19H,9-12H2,1-4H3.
What are the key properties of 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
3-[[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 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 174004129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).