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

C12H17BClNO4 — CID 59463172

IUPAC[4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)NCc1cc(Cl)ccc1B(O)O
InChIInChI=1S/C12H17BClNO4/c1-12(2,3)19-11(16)15-7-8-6-9(14)4-5-10(8)13(17)18/h4-6,17-18H,7H2,1-3H3,(H,15,16)
InChIKeySGDVIYAZICBURS-UHFFFAOYSA-N
MW285.54 g/mol
LogP1.04
Rot. Bonds3

About [4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid

[4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid (PubChem CID 59463172) has the molecular formula C12H17BClNO4 and a molecular weight of 285.54 g/mol. Its IUPAC name is [4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
PubChem CID59463172
Molecular FormulaC12H17BClNO4
Molecular Weight285.54 g/mol
Exact Mass285.09
IUPAC Name[4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)NCc1cc(Cl)ccc1B(O)O
InChIInChI=1S/C12H17BClNO4/c1-12(2,3)19-11(16)15-7-8-6-9(14)4-5-10(8)13(17)18/h4-6,17-18H,7H2,1-3H3,(H,15,16)
InChIKeySGDVIYAZICBURS-UHFFFAOYSA-N
XLogP1.04
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.54
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 7146376
tert-butyl N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]carbamate
CID 102538086
tert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate
CID 71299888
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate
CID 103844995
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
tert-butyl N-[(2-amino-6-chloroquinolin-3-yl)methyl]carbamate
CID 123920794
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[(5-chloro-2-fluorophenyl)methylamino]carbamate
CID 107237313
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253184
tert-butyl N-[(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]carbamate
CID 164866599
tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
CID 135396493

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid?
The IUPAC name of [4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid (CID 59463172) is [4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid is CC(C)(C)OC(=O)NCc1cc(Cl)ccc1B(O)O.
What is the InChIKey of [4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid?
The InChIKey is SGDVIYAZICBURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BClNO4/c1-12(2,3)19-11(16)15-7-8-6-9(14)4-5-10(8)13(17)18/h4-6,17-18H,7H2,1-3H3,(H,15,16).
What are the key properties of [4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid?
[4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid has a molecular weight of 285.54 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid is sourced from PubChem (CID 59463172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).