[(3-methylbenzoyl)amino] 2,2-dimethylpropanoate

C13H17NO3 — CID 135073750

IUPAC[(3-methylbenzoyl)amino] 2,2-dimethylpropanoate
SMILESCc1cccc(C(=O)NOC(=O)C(C)(C)C)c1
InChIInChI=1S/C13H17NO3/c1-9-6-5-7-10(8-9)11(15)14-17-12(16)13(2,3)4/h5-8H,1-4H3,(H,14,15)
InChIKeyHPNZTWVUHZJERA-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.23
Rot. Bonds1

About [(3-methylbenzoyl)amino] 2,2-dimethylpropanoate

[(3-methylbenzoyl)amino] 2,2-dimethylpropanoate (PubChem CID 135073750) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is [(3-methylbenzoyl)amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3-methylbenzoyl)amino] 2,2-dimethylpropanoate
PubChem CID135073750
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name[(3-methylbenzoyl)amino] 2,2-dimethylpropanoate
SMILESCc1cccc(C(=O)NOC(=O)C(C)(C)C)c1
InChIInChI=1S/C13H17NO3/c1-9-6-5-7-10(8-9)11(15)14-17-12(16)13(2,3)4/h5-8H,1-4H3,(H,14,15)
InChIKeyHPNZTWVUHZJERA-UHFFFAOYSA-N
XLogP2.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3-methylbenzoyl)amino] 2,2-dimethylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3-methylbenzoyl)amino] 2,2-dimethylpropanoate?
The IUPAC name of [(3-methylbenzoyl)amino] 2,2-dimethylpropanoate (CID 135073750) is [(3-methylbenzoyl)amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3-methylbenzoyl)amino] 2,2-dimethylpropanoate?
The canonical SMILES for [(3-methylbenzoyl)amino] 2,2-dimethylpropanoate is Cc1cccc(C(=O)NOC(=O)C(C)(C)C)c1.
What is the InChIKey of [(3-methylbenzoyl)amino] 2,2-dimethylpropanoate?
The InChIKey is HPNZTWVUHZJERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-6-5-7-10(8-9)11(15)14-17-12(16)13(2,3)4/h5-8H,1-4H3,(H,14,15).
What are the key properties of [(3-methylbenzoyl)amino] 2,2-dimethylpropanoate?
[(3-methylbenzoyl)amino] 2,2-dimethylpropanoate has a molecular weight of 235.28 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methylbenzoyl)amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 135073750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).