1-[[2-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl]-3,3-dimethylazetidine

C18H20BNO2 — CID 102196599

IUPAC1-[[2-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl]-3,3-dimethylazetidine
SMILESCC1(C)CN(Cc2ccccc2B2Oc3ccccc3O2)C1
InChIInChI=1S/C18H20BNO2/c1-18(2)12-20(13-18)11-14-7-3-4-8-15(14)19-21-16-9-5-6-10-17(16)22-19/h3-10H,11-13H2,1-2H3
InChIKeyCOWBCZVPSLNMMM-UHFFFAOYSA-N
MW293.18 g/mol
LogP2.69
Rot. Bonds3

About 1-[[2-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl]-3,3-dimethylazetidine

1-[[2-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl]-3,3-dimethylazetidine (PubChem CID 102196599) has the molecular formula C18H20BNO2 and a molecular weight of 293.18 g/mol. Its IUPAC name is 1-[[2-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl]-3,3-dimethylazetidine.

Molecular Properties

Compound Name1-[[2-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl]-3,3-dimethylazetidine
PubChem CID102196599
Molecular FormulaC18H20BNO2
Molecular Weight293.18 g/mol
Exact Mass293.16
IUPAC Name1-[[2-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl]-3,3-dimethylazetidine
SMILESCC1(C)CN(Cc2ccccc2B2Oc3ccccc3O2)C1
InChIInChI=1S/C18H20BNO2/c1-18(2)12-20(13-18)11-14-7-3-4-8-15(14)19-21-16-9-5-6-10-17(16)22-19/h3-10H,11-13H2,1-2H3
InChIKeyCOWBCZVPSLNMMM-UHFFFAOYSA-N
XLogP2.69
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.18
LogP ≤ 52.69
H-Bond Donors ≤ 50
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 1-[[2-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl]-3,3-dimethylazetidine?
The IUPAC name of 1-[[2-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl]-3,3-dimethylazetidine (CID 102196599) is 1-[[2-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl]-3,3-dimethylazetidine.
What is the SMILES notation for 1-[[2-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl]-3,3-dimethylazetidine?
The canonical SMILES for 1-[[2-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl]-3,3-dimethylazetidine is CC1(C)CN(Cc2ccccc2B2Oc3ccccc3O2)C1.
What is the InChIKey of 1-[[2-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl]-3,3-dimethylazetidine?
The InChIKey is COWBCZVPSLNMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BNO2/c1-18(2)12-20(13-18)11-14-7-3-4-8-15(14)19-21-16-9-5-6-10-17(16)22-19/h3-10H,11-13H2,1-2H3.
What are the key properties of 1-[[2-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl]-3,3-dimethylazetidine?
1-[[2-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl]-3,3-dimethylazetidine has a molecular weight of 293.18 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1,3,2-benzodioxaborol-2-yl)phenyl]methyl]-3,3-dimethylazetidine is sourced from PubChem (CID 102196599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).