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

C19H30BNO3 — CID 67587734

IUPAC1-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidine
SMILESCC1(C)OB(c2cccc(OCCCN3CCCC3)c2)OC1(C)C
InChIInChI=1S/C19H30BNO3/c1-18(2)19(3,4)24-20(23-18)16-9-7-10-17(15-16)22-14-8-13-21-11-5-6-12-21/h7,9-10,15H,5-6,8,11-14H2,1-4H3
InChIKeyFTSYPIBWYVWQLG-UHFFFAOYSA-N
MW331.26 g/mol
LogP2.85
Rot. Bonds6

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

1-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidine (PubChem CID 67587734) has the molecular formula C19H30BNO3 and a molecular weight of 331.26 g/mol. Its IUPAC name is 1-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidine
PubChem CID67587734
Molecular FormulaC19H30BNO3
Molecular Weight331.26 g/mol
Exact Mass331.23
IUPAC Name1-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidine
SMILESCC1(C)OB(c2cccc(OCCCN3CCCC3)c2)OC1(C)C
InChIInChI=1S/C19H30BNO3/c1-18(2)19(3,4)24-20(23-18)16-9-7-10-17(15-16)22-14-8-13-21-11-5-6-12-21/h7,9-10,15H,5-6,8,11-14H2,1-4H3
InChIKeyFTSYPIBWYVWQLG-UHFFFAOYSA-N
XLogP2.85
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidine?
The IUPAC name of 1-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidine (CID 67587734) is 1-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidine.
What is the SMILES notation for 1-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidine?
The canonical SMILES for 1-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidine is CC1(C)OB(c2cccc(OCCCN3CCCC3)c2)OC1(C)C.
What is the InChIKey of 1-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidine?
The InChIKey is FTSYPIBWYVWQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO3/c1-18(2)19(3,4)24-20(23-18)16-9-7-10-17(15-16)22-14-8-13-21-11-5-6-12-21/h7,9-10,15H,5-6,8,11-14H2,1-4H3.
What are the key properties of 1-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidine?
1-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidine has a molecular weight of 331.26 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]pyrrolidine is sourced from PubChem (CID 67587734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).