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

C19H28BNO2 — CID 66730394

IUPAC3-[[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]methyl]pyrrolidine
SMILESCC1(C)OB(/C=C/c2ccc(CC3CCNC3)cc2)OC1(C)C
InChIInChI=1S/C19H28BNO2/c1-18(2)19(3,4)23-20(22-18)11-9-15-5-7-16(8-6-15)13-17-10-12-21-14-17/h5-9,11,17,21H,10,12-14H2,1-4H3/b11-9+
InChIKeyMUFSCEQJQIUZTL-PKNBQFBNSA-N
MW313.25 g/mol
LogP3.48
Rot. Bonds4

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

3-[[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]methyl]pyrrolidine (PubChem CID 66730394) has the molecular formula C19H28BNO2 and a molecular weight of 313.25 g/mol. Its IUPAC name is 3-[[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name3-[[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]methyl]pyrrolidine
PubChem CID66730394
Molecular FormulaC19H28BNO2
Molecular Weight313.25 g/mol
Exact Mass313.22
IUPAC Name3-[[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]methyl]pyrrolidine
SMILESCC1(C)OB(/C=C/c2ccc(CC3CCNC3)cc2)OC1(C)C
InChIInChI=1S/C19H28BNO2/c1-18(2)19(3,4)23-20(22-18)11-9-15-5-7-16(8-6-15)13-17-10-12-21-14-17/h5-9,11,17,21H,10,12-14H2,1-4H3/b11-9+
InChIKeyMUFSCEQJQIUZTL-PKNBQFBNSA-N
XLogP3.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 53.48
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-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]methyl]pyrrolidine?
The IUPAC name of 3-[[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]methyl]pyrrolidine (CID 66730394) is 3-[[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]methyl]pyrrolidine.
What is the SMILES notation for 3-[[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]methyl]pyrrolidine?
The canonical SMILES for 3-[[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]methyl]pyrrolidine is CC1(C)OB(/C=C/c2ccc(CC3CCNC3)cc2)OC1(C)C.
What is the InChIKey of 3-[[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]methyl]pyrrolidine?
The InChIKey is MUFSCEQJQIUZTL-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H28BNO2/c1-18(2)19(3,4)23-20(22-18)11-9-15-5-7-16(8-6-15)13-17-10-12-21-14-17/h5-9,11,17,21H,10,12-14H2,1-4H3/b11-9+.
What are the key properties of 3-[[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]methyl]pyrrolidine?
3-[[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]methyl]pyrrolidine has a molecular weight of 313.25 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]methyl]pyrrolidine is sourced from PubChem (CID 66730394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).