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

C12H18BNO4 — CID 5173718

IUPAC[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
SMILESCc1ccc(B(O)O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H18BNO4/c1-8-5-6-9(13(16)17)7-10(8)14-11(15)18-12(2,3)4/h5-7,16-17H,1-4H3,(H,14,15)
InChIKeyRUPLVISWFCBMCR-UHFFFAOYSA-N
MW251.09 g/mol
LogP1.02
Rot. Bonds2

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

[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid (PubChem CID 5173718) has the molecular formula C12H18BNO4 and a molecular weight of 251.09 g/mol. Its IUPAC name is [4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
PubChem CID5173718
Molecular FormulaC12H18BNO4
Molecular Weight251.09 g/mol
Exact Mass251.13
IUPAC Name[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
SMILESCc1ccc(B(O)O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H18BNO4/c1-8-5-6-9(13(16)17)7-10(8)14-11(15)18-12(2,3)4/h5-7,16-17H,1-4H3,(H,14,15)
InChIKeyRUPLVISWFCBMCR-UHFFFAOYSA-N
XLogP1.02
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.09
LogP ≤ 51.02
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

Carbanilic acid, p-methyl-, isopropyl ester
CID 37489
Carbamic acid, (3-methylphenyl)-, methyl ester
CID 596693
N,N'-Bis(Butoxycarbonyl)-4-methyl-1,3-phenylenediamine
CID 344461
Carbamic acid, (4-butylphenyl)-, methyl ester
CID 2169720
Carbamic acid, 2,4-dimethylphenyl, ethyl ester
CID 528084
Carbanilic acid, o-methyl-, isopropyl ester
CID 38011
(3-Boc-aminophenyl)boronic acid
CID 2773228
Methyl N-(p-tolyl)carbamate
CID 528092
Diethyl toluene-2,4-dicarbamate
CID 343975
t-Butyl carbanilate
CID 137930
Butyl N-(2,4-xylyl)carbamate
CID 528083
tert-butyl N-[(2-aminophenyl)methyl]carbamate
CID 4409487

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid?
The IUPAC name of [4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid (CID 5173718) is [4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid.
What is the SMILES notation for [4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid?
The canonical SMILES for [4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid is Cc1ccc(B(O)O)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of [4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid?
The InChIKey is RUPLVISWFCBMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO4/c1-8-5-6-9(13(16)17)7-10(8)14-11(15)18-12(2,3)4/h5-7,16-17H,1-4H3,(H,14,15).
What are the key properties of [4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid?
[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid has a molecular weight of 251.09 g/mol, XLogP of 1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid is sourced from PubChem (CID 5173718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).