[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid

C11H16BNO4 — CID 2773228

IUPAC[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(B(O)O)c1
InChIInChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-6-4-5-8(7-9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)
InChIKeyCWLNHPXWZRALFS-UHFFFAOYSA-N
MW237.06 g/mol
LogP0.71
Rot. Bonds2

About [3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid

[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid (PubChem CID 2773228) has the molecular formula C11H16BNO4 and a molecular weight of 237.06 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
PubChem CID2773228
Molecular FormulaC11H16BNO4
Molecular Weight237.06 g/mol
Exact Mass237.12
IUPAC Name[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(B(O)O)c1
InChIInChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-6-4-5-8(7-9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)
InChIKeyCWLNHPXWZRALFS-UHFFFAOYSA-N
XLogP0.71
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.06
LogP ≤ 50.71
H-Bond Donors ≤ 53
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 [3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid (CID 2773228) is [3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid is CC(C)(C)OC(=O)Nc1cccc(B(O)O)c1.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid?
The InChIKey is CWLNHPXWZRALFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-6-4-5-8(7-9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14).
What are the key properties of [3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid?
[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid has a molecular weight of 237.06 g/mol, XLogP of 0.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid is sourced from PubChem (CID 2773228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).