diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate

C15H19NO5 — CID 135030041

IUPACdiethyl 2-[(4-methylphenyl)carbamoyl]propanedioate
SMILESCCOC(=O)C(C(=O)Nc1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C15H19NO5/c1-4-20-14(18)12(15(19)21-5-2)13(17)16-11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3,(H,16,17)
InChIKeyDKELXRRQLQRTAU-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.68
Rot. Bonds6

About diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate

diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate (PubChem CID 135030041) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-methylphenyl)carbamoyl]propanedioate
PubChem CID135030041
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Namediethyl 2-[(4-methylphenyl)carbamoyl]propanedioate
SMILESCCOC(=O)C(C(=O)Nc1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C15H19NO5/c1-4-20-14(18)12(15(19)21-5-2)13(17)16-11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3,(H,16,17)
InChIKeyDKELXRRQLQRTAU-UHFFFAOYSA-N
XLogP1.68
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate 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

1-O-methyl 3-O-(2,2,2-trifluoroethyl) 2-[(4-methylphenyl)carbamoyl]propanedioate
CID 10871324
N-(4-methylphenyl)-2-(propylamino)propanamide
CID 60638636
butane;methyl N-(4-methylphenyl)carbamate
CID 155739087
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
2-(ethylamino)-N-(4-methylphenyl)propanamide
CID 3808367
diethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]propanedioate
CID 121329545
N,2-bis(4-methylphenyl)butanamide
CID 2750915
ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate
CID 67507786
ethyl 4-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzoate
CID 837427
ethyl-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]azanium
CID 2443104
ethyl-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]azanium
CID 2443102
ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate
CID 167650197

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate?
The IUPAC name of diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate (CID 135030041) is diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate?
The canonical SMILES for diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate is CCOC(=O)C(C(=O)Nc1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate?
The InChIKey is DKELXRRQLQRTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-4-20-14(18)12(15(19)21-5-2)13(17)16-11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3,(H,16,17).
What are the key properties of diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate?
diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate has a molecular weight of 293.32 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate is sourced from PubChem (CID 135030041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).