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

C16H24BNO3 — CID 177227279

IUPAC3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]azetidine
SMILESCC1(C)OB(c2ccc(COC3CNC3)cc2)OC1(C)C
InChIInChI=1S/C16H24BNO3/c1-15(2)16(3,4)21-17(20-15)13-7-5-12(6-8-13)11-19-14-9-18-10-14/h5-8,14,18H,9-11H2,1-4H3
InChIKeyIZXPDMRVQHSUAB-UHFFFAOYSA-N
MW289.18 g/mol
LogP1.47
Rot. Bonds4

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

3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]azetidine (PubChem CID 177227279) has the molecular formula C16H24BNO3 and a molecular weight of 289.18 g/mol. Its IUPAC name is 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]azetidine.

Molecular Properties

Compound Name3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]azetidine
PubChem CID177227279
Molecular FormulaC16H24BNO3
Molecular Weight289.18 g/mol
Exact Mass289.18
IUPAC Name3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]azetidine
SMILESCC1(C)OB(c2ccc(COC3CNC3)cc2)OC1(C)C
InChIInChI=1S/C16H24BNO3/c1-15(2)16(3,4)21-17(20-15)13-7-5-12(6-8-13)11-19-14-9-18-10-14/h5-8,14,18H,9-11H2,1-4H3
InChIKeyIZXPDMRVQHSUAB-UHFFFAOYSA-N
XLogP1.47
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-fluorophenyl)methoxy]azetidine;hydrochloride
CID 75485348
3-[(4-bromophenyl)methoxy]azetidine
CID 53409423
2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione
CID 135078656
2-[4-(2-chloroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176899707
CID 178071001
CID 178071001
2-[4-(chloromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739086
(6S)-2-nitro-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44627665
2-[4-[(4-chlorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134686812
1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]piperidine
CID 154669374
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
1-(3-phenylmethoxycyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 155626881
4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 123347336

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]azetidine?
The IUPAC name of 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]azetidine (CID 177227279) is 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]azetidine.
What is the SMILES notation for 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]azetidine?
The canonical SMILES for 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]azetidine is CC1(C)OB(c2ccc(COC3CNC3)cc2)OC1(C)C.
What is the InChIKey of 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]azetidine?
The InChIKey is IZXPDMRVQHSUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO3/c1-15(2)16(3,4)21-17(20-15)13-7-5-12(6-8-13)11-19-14-9-18-10-14/h5-8,14,18H,9-11H2,1-4H3.
What are the key properties of 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]azetidine?
3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]azetidine has a molecular weight of 289.18 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]azetidine is sourced from PubChem (CID 177227279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).