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

C12H18BNO4 — CID 3684686

IUPAC[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(B(O)O)c1
InChIInChI=1S/C12H18BNO4/c1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17/h4-7,16-17H,8H2,1-3H3,(H,14,15)
InChIKeyYHAQUGOSDQZIMA-UHFFFAOYSA-N
MW251.09 g/mol
LogP0.39
Rot. Bonds3

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

[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid (PubChem CID 3684686) has the molecular formula C12H18BNO4 and a molecular weight of 251.09 g/mol. Its IUPAC name is [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
PubChem CID3684686
Molecular FormulaC12H18BNO4
Molecular Weight251.09 g/mol
Exact Mass251.13
IUPAC Name[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(B(O)O)c1
InChIInChI=1S/C12H18BNO4/c1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17/h4-7,16-17H,8H2,1-3H3,(H,14,15)
InChIKeyYHAQUGOSDQZIMA-UHFFFAOYSA-N
XLogP0.39
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.09
LogP ≤ 50.39
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]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid (CID 3684686) is [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid is CC(C)(C)OC(=O)NCc1cccc(B(O)O)c1.
What is the InChIKey of [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid?
The InChIKey is YHAQUGOSDQZIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO4/c1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17/h4-7,16-17H,8H2,1-3H3,(H,14,15).
What are the key properties of [3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid?
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid has a molecular weight of 251.09 g/mol, XLogP of 0.39, 3 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]methyl]phenyl]boronic acid is sourced from PubChem (CID 3684686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).