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

C16H24BNO2 — CID 68594445

IUPAC1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
SMILESCC1(C)OB(c2ccc(CN3CCC3)cc2)OC1(C)C
InChIInChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)14-8-6-13(7-9-14)12-18-10-5-11-18/h6-9H,5,10-12H2,1-4H3
InChIKeyNECJDNOVQJOGHG-UHFFFAOYSA-N
MW273.19 g/mol
LogP2.19
Rot. Bonds3

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

1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine (PubChem CID 68594445) has the molecular formula C16H24BNO2 and a molecular weight of 273.19 g/mol. Its IUPAC name is 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine.

Molecular Properties

Compound Name1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
PubChem CID68594445
Molecular FormulaC16H24BNO2
Molecular Weight273.19 g/mol
Exact Mass273.19
IUPAC Name1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
SMILESCC1(C)OB(c2ccc(CN3CCC3)cc2)OC1(C)C
InChIInChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)14-8-6-13(7-9-14)12-18-10-5-11-18/h6-9H,5,10-12H2,1-4H3
InChIKeyNECJDNOVQJOGHG-UHFFFAOYSA-N
XLogP2.19
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1-oxide
CID 144848834
3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68571995
2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 165340663
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 18525872
(2R)-2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 99773652
ethane;1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]piperazine
CID 177033786
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 53216820
(2S)-2-ethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 99773653
1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 123895494
4-(ethoxymethyl)-4-(2-phenylethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine
CID 140909132
2-[4-(2-chloroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176899707
tert-butyl 9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 169095108

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine?
The IUPAC name of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine (CID 68594445) is 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine.
What is the SMILES notation for 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine?
The canonical SMILES for 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine is CC1(C)OB(c2ccc(CN3CCC3)cc2)OC1(C)C.
What is the InChIKey of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine?
The InChIKey is NECJDNOVQJOGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)14-8-6-13(7-9-14)12-18-10-5-11-18/h6-9H,5,10-12H2,1-4H3.
What are the key properties of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine?
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine has a molecular weight of 273.19 g/mol, XLogP of 2.19, 3 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]methyl]azetidine is sourced from PubChem (CID 68594445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).