[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]boronic acid

C12H18BNO3 — CID 134128446

IUPAC[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]boronic acid
SMILESCC(C)(C)NC(=O)Cc1cccc(B(O)O)c1
InChIInChI=1S/C12H18BNO3/c1-12(2,3)14-11(15)8-9-5-4-6-10(7-9)13(16)17/h4-7,16-17H,8H2,1-3H3,(H,14,15)
InChIKeyIRLJIESLVKPESK-UHFFFAOYSA-N
MW235.09 g/mol
LogP-0.18
Rot. Bonds3

About [3-[2-(tert-butylamino)-2-oxoethyl]phenyl]boronic acid

[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]boronic acid (PubChem CID 134128446) has the molecular formula C12H18BNO3 and a molecular weight of 235.09 g/mol. Its IUPAC name is [3-[2-(tert-butylamino)-2-oxoethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]boronic acid
PubChem CID134128446
Molecular FormulaC12H18BNO3
Molecular Weight235.09 g/mol
Exact Mass235.14
IUPAC Name[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]boronic acid
SMILESCC(C)(C)NC(=O)Cc1cccc(B(O)O)c1
InChIInChI=1S/C12H18BNO3/c1-12(2,3)14-11(15)8-9-5-4-6-10(7-9)13(16)17/h4-7,16-17H,8H2,1-3H3,(H,14,15)
InChIKeyIRLJIESLVKPESK-UHFFFAOYSA-N
XLogP-0.18
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.09
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-(3-hydroxyphenyl)acetamide
CID 61399885
N-[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]-2-methylpropanamide
CID 57199320
[3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid
CID 67171669
2-(3-aminophenyl)-N-[2-(tert-butylamino)-2-oxoethyl]acetamide
CID 65349911
S-benzyl N-[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]carbamothioate
CID 57285811
2-[3-[2-(tert-butylamino)-2-oxoethoxy]phenyl]acetic acid
CID 61398227
2-(3-fluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 78800383
2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 55068083
2-(4-bromophenyl)-N-tert-butylacetamide
CID 3273942
N-(1-bromo-2-methylpropan-2-yl)-2-(3-methylphenyl)acetamide
CID 114307937
2-[2-[3-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-N-tert-butylacetamide
CID 110450278
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723

Frequently Asked Questions

What is the IUPAC name of [3-[2-(tert-butylamino)-2-oxoethyl]phenyl]boronic acid?
The IUPAC name of [3-[2-(tert-butylamino)-2-oxoethyl]phenyl]boronic acid (CID 134128446) is [3-[2-(tert-butylamino)-2-oxoethyl]phenyl]boronic acid.
What is the SMILES notation for [3-[2-(tert-butylamino)-2-oxoethyl]phenyl]boronic acid?
The canonical SMILES for [3-[2-(tert-butylamino)-2-oxoethyl]phenyl]boronic acid is CC(C)(C)NC(=O)Cc1cccc(B(O)O)c1.
What is the InChIKey of [3-[2-(tert-butylamino)-2-oxoethyl]phenyl]boronic acid?
The InChIKey is IRLJIESLVKPESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO3/c1-12(2,3)14-11(15)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-(tert-butylamino)-2-oxoethyl]phenyl]boronic acid?
[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]boronic acid has a molecular weight of 235.09 g/mol, XLogP of -0.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(tert-butylamino)-2-oxoethyl]phenyl]boronic acid is sourced from PubChem (CID 134128446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).