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

C19H30BNO3 — CID 75537247

IUPAC1-[2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine
SMILESCc1cc(OCCN2CCCC2)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H30BNO3/c1-15-12-16(20-23-18(2,3)19(4,5)24-20)14-17(13-15)22-11-10-21-8-6-7-9-21/h12-14H,6-11H2,1-5H3
InChIKeyZDTDVRJUJYDUBJ-UHFFFAOYSA-N
MW331.26 g/mol
LogP2.77
Rot. Bonds5

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

1-[2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine (PubChem CID 75537247) has the molecular formula C19H30BNO3 and a molecular weight of 331.26 g/mol. Its IUPAC name is 1-[2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine
PubChem CID75537247
Molecular FormulaC19H30BNO3
Molecular Weight331.26 g/mol
Exact Mass331.23
IUPAC Name1-[2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine
SMILESCc1cc(OCCN2CCCC2)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H30BNO3/c1-15-12-16(20-23-18(2,3)19(4,5)24-20)14-17(13-15)22-11-10-21-8-6-7-9-21/h12-14H,6-11H2,1-5H3
InChIKeyZDTDVRJUJYDUBJ-UHFFFAOYSA-N
XLogP2.77
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine (CID 75537247) is 1-[2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine is Cc1cc(OCCN2CCCC2)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 1-[2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine?
The InChIKey is ZDTDVRJUJYDUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO3/c1-15-12-16(20-23-18(2,3)19(4,5)24-20)14-17(13-15)22-11-10-21-8-6-7-9-21/h12-14H,6-11H2,1-5H3.
What are the key properties of 1-[2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine?
1-[2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine has a molecular weight of 331.26 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 75537247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).