methyl N-[4-(1,5-dihydro-2,4,3-benzodioxaborepin-3-yl)phenyl]carbamate

C16H16BNO4 — CID 563884

IUPACmethyl N-[4-(1,5-dihydro-2,4,3-benzodioxaborepin-3-yl)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(B2OCc3ccccc3CO2)cc1
InChIInChI=1S/C16H16BNO4/c1-20-16(19)18-15-8-6-14(7-9-15)17-21-10-12-4-2-3-5-13(12)11-22-17/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyCUNVGMHMBLBCFP-UHFFFAOYSA-N
MW297.12 g/mol
LogP2.31
Rot. Bonds2

About methyl N-[4-(1,5-dihydro-2,4,3-benzodioxaborepin-3-yl)phenyl]carbamate

methyl N-[4-(1,5-dihydro-2,4,3-benzodioxaborepin-3-yl)phenyl]carbamate (PubChem CID 563884) has the molecular formula C16H16BNO4 and a molecular weight of 297.12 g/mol. Its IUPAC name is methyl N-[4-(1,5-dihydro-2,4,3-benzodioxaborepin-3-yl)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(1,5-dihydro-2,4,3-benzodioxaborepin-3-yl)phenyl]carbamate
PubChem CID563884
Molecular FormulaC16H16BNO4
Molecular Weight297.12 g/mol
Exact Mass297.12
IUPAC Namemethyl N-[4-(1,5-dihydro-2,4,3-benzodioxaborepin-3-yl)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(B2OCc3ccccc3CO2)cc1
InChIInChI=1S/C16H16BNO4/c1-20-16(19)18-15-8-6-14(7-9-15)17-21-10-12-4-2-3-5-13(12)11-22-17/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyCUNVGMHMBLBCFP-UHFFFAOYSA-N
XLogP2.31
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.12
LogP ≤ 52.31
H-Bond Donors ≤ 51
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 methyl N-[4-(1,5-dihydro-2,4,3-benzodioxaborepin-3-yl)phenyl]carbamate?
The IUPAC name of methyl N-[4-(1,5-dihydro-2,4,3-benzodioxaborepin-3-yl)phenyl]carbamate (CID 563884) is methyl N-[4-(1,5-dihydro-2,4,3-benzodioxaborepin-3-yl)phenyl]carbamate.
What is the SMILES notation for methyl N-[4-(1,5-dihydro-2,4,3-benzodioxaborepin-3-yl)phenyl]carbamate?
The canonical SMILES for methyl N-[4-(1,5-dihydro-2,4,3-benzodioxaborepin-3-yl)phenyl]carbamate is COC(=O)Nc1ccc(B2OCc3ccccc3CO2)cc1.
What is the InChIKey of methyl N-[4-(1,5-dihydro-2,4,3-benzodioxaborepin-3-yl)phenyl]carbamate?
The InChIKey is CUNVGMHMBLBCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BNO4/c1-20-16(19)18-15-8-6-14(7-9-15)17-21-10-12-4-2-3-5-13(12)11-22-17/h2-9H,10-11H2,1H3,(H,18,19).
What are the key properties of methyl N-[4-(1,5-dihydro-2,4,3-benzodioxaborepin-3-yl)phenyl]carbamate?
methyl N-[4-(1,5-dihydro-2,4,3-benzodioxaborepin-3-yl)phenyl]carbamate has a molecular weight of 297.12 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(1,5-dihydro-2,4,3-benzodioxaborepin-3-yl)phenyl]carbamate is sourced from PubChem (CID 563884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).