[2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate

C21H21NO5 — CID 2602250

IUPAC[2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H21NO5/c1-21(2,3)22-17(23)13-27-20(26)16-11-9-15(10-12-16)19(25)18(24)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,22,23)
InChIKeyNTVXAAFBOUOHQT-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.82
Rot. Bonds6

About [2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate

[2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate (PubChem CID 2602250) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
PubChem CID2602250
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H21NO5/c1-21(2,3)22-17(23)13-27-20(26)16-11-9-15(10-12-16)19(25)18(24)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,22,23)
InChIKeyNTVXAAFBOUOHQT-UHFFFAOYSA-N
XLogP2.82
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)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

[2-(tert-butylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 2507385
[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504289
[2-(methylamino)-2-oxoethyl] benzoate
CID 14033068
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate
CID 2489555
[2-(tert-butylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2433856
[2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503210
[2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 2520230
[2-(tert-butylamino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2693137
[2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577529
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-phenoxybenzoate
CID 9009280
[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781473
[2-(tert-butylamino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515239

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate (CID 2602250) is [2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate is CC(C)(C)NC(=O)COC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate?
The InChIKey is NTVXAAFBOUOHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-21(2,3)22-17(23)13-27-20(26)16-11-9-15(10-12-16)19(25)18(24)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,22,23).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate?
[2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate has a molecular weight of 367.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate is sourced from PubChem (CID 2602250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).