[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid

C16H25BN2O6 — CID 68785692

IUPAC[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(B(O)O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25BN2O6/c1-15(2,3)24-13(20)18-11-8-7-10(17(22)23)9-12(11)19-14(21)25-16(4,5)6/h7-9,22-23H,1-6H3,(H,18,20)(H,19,21)
InChIKeyOLHUPXIXFDSXGK-UHFFFAOYSA-N
MW352.20 g/mol
LogP2.06
Rot. Bonds3

About [3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid

[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid (PubChem CID 68785692) has the molecular formula C16H25BN2O6 and a molecular weight of 352.20 g/mol. Its IUPAC name is [3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
PubChem CID68785692
Molecular FormulaC16H25BN2O6
Molecular Weight352.20 g/mol
Exact Mass352.18
IUPAC Name[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(B(O)O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25BN2O6/c1-15(2,3)24-13(20)18-11-8-7-10(17(22)23)9-12(11)19-14(21)25-16(4,5)6/h7-9,22-23H,1-6H3,(H,18,20)(H,19,21)
InChIKeyOLHUPXIXFDSXGK-UHFFFAOYSA-N
XLogP2.06
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 52.06
H-Bond Donors ≤ 54
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-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 22563949
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-[4-fluoro-2-(propanoylamino)phenyl]carbamate
CID 56783735
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498
tert-butyl N-(4-iodo-2-methylphenyl)carbamate
CID 23074904
tert-butyl N-[2-(prop-1-enylamino)phenyl]carbamate
CID 150343828
tert-butyl N-(2-acetyl-4-methylphenyl)carbamate
CID 143444258
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
[3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
CID 70851199

Frequently Asked Questions

What is the IUPAC name of [3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid?
The IUPAC name of [3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid (CID 68785692) is [3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid.
What is the SMILES notation for [3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid?
The canonical SMILES for [3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid is CC(C)(C)OC(=O)Nc1ccc(B(O)O)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of [3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid?
The InChIKey is OLHUPXIXFDSXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN2O6/c1-15(2,3)24-13(20)18-11-8-7-10(17(22)23)9-12(11)19-14(21)25-16(4,5)6/h7-9,22-23H,1-6H3,(H,18,20)(H,19,21).
What are the key properties of [3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid?
[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid has a molecular weight of 352.20 g/mol, XLogP of 2.06, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid is sourced from PubChem (CID 68785692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).