tert-butyl 4-(hydroxycarbamoyl)benzoate

C12H15NO4 — CID 164566523

IUPACtert-butyl 4-(hydroxycarbamoyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(=O)NO)cc1
InChIInChI=1S/C12H15NO4/c1-12(2,3)17-11(15)9-6-4-8(5-7-9)10(14)13-16/h4-7,16H,1-3H3,(H,13,14)
InChIKeyUAFXIWJJEPLBAK-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.76
Rot. Bonds2

About tert-butyl 4-(hydroxycarbamoyl)benzoate

tert-butyl 4-(hydroxycarbamoyl)benzoate (PubChem CID 164566523) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is tert-butyl 4-(hydroxycarbamoyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxycarbamoyl)benzoate
PubChem CID164566523
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Nametert-butyl 4-(hydroxycarbamoyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(=O)NO)cc1
InChIInChI=1S/C12H15NO4/c1-12(2,3)17-11(15)9-6-4-8(5-7-9)10(14)13-16/h4-7,16H,1-3H3,(H,13,14)
InChIKeyUAFXIWJJEPLBAK-UHFFFAOYSA-N
XLogP1.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-(hydroxycarbamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(hydroxyamino)benzoate
CID 45089836
4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzoyl]amino]benzoic acid
CID 155124786
tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate
CID 18647963
tert-butyl 4-[amino(dihydroxy)methyl]benzoate
CID 144609982
tert-butyl 4-isocyanobenzoate
CID 91619162
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]phosphoryloxybenzoate
CID 53392914
CID 162139404
CID 162139404
tert-butyl 4-(dimethylcarbamoyl)benzoate
CID 138647687
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxycarbamoyl)benzoate?
The IUPAC name of tert-butyl 4-(hydroxycarbamoyl)benzoate (CID 164566523) is tert-butyl 4-(hydroxycarbamoyl)benzoate.
What is the SMILES notation for tert-butyl 4-(hydroxycarbamoyl)benzoate?
The canonical SMILES for tert-butyl 4-(hydroxycarbamoyl)benzoate is CC(C)(C)OC(=O)c1ccc(C(=O)NO)cc1.
What is the InChIKey of tert-butyl 4-(hydroxycarbamoyl)benzoate?
The InChIKey is UAFXIWJJEPLBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-12(2,3)17-11(15)9-6-4-8(5-7-9)10(14)13-16/h4-7,16H,1-3H3,(H,13,14).
What are the key properties of tert-butyl 4-(hydroxycarbamoyl)benzoate?
tert-butyl 4-(hydroxycarbamoyl)benzoate has a molecular weight of 237.25 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxycarbamoyl)benzoate is sourced from PubChem (CID 164566523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).