tert-butyl 2-(4-aminophenyl)-2-oxoacetate

C12H15NO3 — CID 167721282

IUPACtert-butyl 2-(4-aminophenyl)-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)c1ccc(N)cc1
InChIInChI=1S/C12H15NO3/c1-12(2,3)16-11(15)10(14)8-4-6-9(13)7-5-8/h4-7H,13H2,1-3H3
InChIKeyCTQSRHQBXGTMEB-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.79
Rot. Bonds2

About tert-butyl 2-(4-aminophenyl)-2-oxoacetate

tert-butyl 2-(4-aminophenyl)-2-oxoacetate (PubChem CID 167721282) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is tert-butyl 2-(4-aminophenyl)-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-(4-aminophenyl)-2-oxoacetate
PubChem CID167721282
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nametert-butyl 2-(4-aminophenyl)-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)c1ccc(N)cc1
InChIInChI=1S/C12H15NO3/c1-12(2,3)16-11(15)10(14)8-4-6-9(13)7-5-8/h4-7H,13H2,1-3H3
InChIKeyCTQSRHQBXGTMEB-UHFFFAOYSA-N
XLogP1.79
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(4-aminophenyl)-2-oxoacetate 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

(2-methylpropan-2-yl)oxycarbonyl 4-aminobenzoate
CID 157353512
ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate
CID 89047288
5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid
CID 155647624
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl (2R)-2-(4-aminophenyl)propanoate
CID 177349025
3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate
CID 70600164
1-(4-aminophenyl)-2-bromo-2-methylpropan-1-one
CID 69226000
5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid;diazene
CID 159695290
1-(4-aminophenyl)-2-(trifluoromethyl)prop-2-en-1-one
CID 130564781
tert-butyl (E)-3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylbut-2-enoate
CID 59880450
ditert-butyl oxalate;hydrazine
CID 88669499
4-aminobenzoic acid;hydrofluoride
CID 159690577

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-aminophenyl)-2-oxoacetate?
The IUPAC name of tert-butyl 2-(4-aminophenyl)-2-oxoacetate (CID 167721282) is tert-butyl 2-(4-aminophenyl)-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-(4-aminophenyl)-2-oxoacetate?
The canonical SMILES for tert-butyl 2-(4-aminophenyl)-2-oxoacetate is CC(C)(C)OC(=O)C(=O)c1ccc(N)cc1.
What is the InChIKey of tert-butyl 2-(4-aminophenyl)-2-oxoacetate?
The InChIKey is CTQSRHQBXGTMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2,3)16-11(15)10(14)8-4-6-9(13)7-5-8/h4-7H,13H2,1-3H3.
What are the key properties of tert-butyl 2-(4-aminophenyl)-2-oxoacetate?
tert-butyl 2-(4-aminophenyl)-2-oxoacetate has a molecular weight of 221.26 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-aminophenyl)-2-oxoacetate is sourced from PubChem (CID 167721282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).