[4-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid

C12H15BN2O5 — CID 142785533

IUPAC[4-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid
SMILESCC(C)(C)OC(=O)Nc1cc(C#N)ccc1OB(O)O
InChIInChI=1S/C12H15BN2O5/c1-12(2,3)19-11(16)15-9-6-8(7-14)4-5-10(9)20-13(17)18/h4-6,17-18H,1-3H3,(H,15,16)
InChIKeyLJDJDFXWFYUSRU-UHFFFAOYSA-N
MW278.07 g/mol
LogP1.25
Rot. Bonds3

About [4-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid

[4-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid (PubChem CID 142785533) has the molecular formula C12H15BN2O5 and a molecular weight of 278.07 g/mol. Its IUPAC name is [4-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid.

Molecular Properties

Compound Name[4-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid
PubChem CID142785533
Molecular FormulaC12H15BN2O5
Molecular Weight278.07 g/mol
Exact Mass278.11
IUPAC Name[4-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid
SMILESCC(C)(C)OC(=O)Nc1cc(C#N)ccc1OB(O)O
InChIInChI=1S/C12H15BN2O5/c1-12(2,3)19-11(16)15-9-6-8(7-14)4-5-10(9)20-13(17)18/h4-6,17-18H,1-3H3,(H,15,16)
InChIKeyLJDJDFXWFYUSRU-UHFFFAOYSA-N
XLogP1.25
TPSA111.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.07
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
tert-butyl N-[2-(1-aminoethyl)-4-cyanophenyl]carbamate
CID 174337768
tert-butyl N-[5-cyano-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 168926547
tert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate
CID 166606828
tert-butyl N-(6-cyano-1-iodonaphthalen-2-yl)carbamate
CID 57343042
tert-butyl N-(5-cyano-1,3-benzothiazol-2-yl)carbamate
CID 137332820
methyl N-(5-cyano-2-methylphenyl)carbamate
CID 62065723
tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 68755510
tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate
CID 130270700
tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate
CID 117410427
(5-cyano-2-methoxyphenyl)carbamic acid
CID 91205767
tert-butyl N-[3-(4-cyanophenoxy)-5-hydroxyphenyl]carbamate
CID 66818758

Frequently Asked Questions

What is the IUPAC name of [4-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid?
The IUPAC name of [4-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid (CID 142785533) is [4-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid.
What is the SMILES notation for [4-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid?
The canonical SMILES for [4-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid is CC(C)(C)OC(=O)Nc1cc(C#N)ccc1OB(O)O.
What is the InChIKey of [4-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid?
The InChIKey is LJDJDFXWFYUSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BN2O5/c1-12(2,3)19-11(16)15-9-6-8(7-14)4-5-10(9)20-13(17)18/h4-6,17-18H,1-3H3,(H,15,16).
What are the key properties of [4-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid?
[4-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid has a molecular weight of 278.07 g/mol, XLogP of 1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid is sourced from PubChem (CID 142785533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).