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

C16H24BNO2 — CID 18525715

IUPAC1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
SMILESCC1(C)OB(c2ccc(N3CCCC3)cc2)OC1(C)C
InChIInChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)13-7-9-14(10-8-13)18-11-5-6-12-18/h7-10H,5-6,11-12H2,1-4H3
InChIKeyDWJNNJSONWFVBT-UHFFFAOYSA-N
MW273.18 g/mol
LogP2.59
Rot. Bonds2

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

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine (PubChem CID 18525715) has the molecular formula C16H24BNO2 and a molecular weight of 273.18 g/mol. Its IUPAC name is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
PubChem CID18525715
Molecular FormulaC16H24BNO2
Molecular Weight273.18 g/mol
Exact Mass273.19
IUPAC Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
SMILESCC1(C)OB(c2ccc(N3CCCC3)cc2)OC1(C)C
InChIInChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)13-7-9-14(10-8-13)18-11-5-6-12-18/h7-10H,5-6,11-12H2,1-4H3
InChIKeyDWJNNJSONWFVBT-UHFFFAOYSA-N
XLogP2.59
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.18
LogP ≤ 52.59
H-Bond Donors ≤ 50
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 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
The IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine (CID 18525715) is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine.
What is the SMILES notation for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
The canonical SMILES for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine is CC1(C)OB(c2ccc(N3CCCC3)cc2)OC1(C)C.
What is the InChIKey of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
The InChIKey is DWJNNJSONWFVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)13-7-9-14(10-8-13)18-11-5-6-12-18/h7-10H,5-6,11-12H2,1-4H3.
What are the key properties of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine has a molecular weight of 273.18 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine is sourced from PubChem (CID 18525715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).