methyl (E)-2-[(4-tert-butylbenzoyl)amino]but-2-enoate

C16H21NO3 — CID 155172382

IUPACmethyl (E)-2-[(4-tert-butylbenzoyl)amino]but-2-enoate
SMILESC/C=C(/NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C16H21NO3/c1-6-13(15(19)20-5)17-14(18)11-7-9-12(10-8-11)16(2,3)4/h6-10H,1-5H3,(H,17,18)/b13-6+
InChIKeyLDCJLRUNMKOVDA-AWNIVKPZSA-N
MW275.35 g/mol
LogP2.79
Rot. Bonds3

About methyl (E)-2-[(4-tert-butylbenzoyl)amino]but-2-enoate

methyl (E)-2-[(4-tert-butylbenzoyl)amino]but-2-enoate (PubChem CID 155172382) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl (E)-2-[(4-tert-butylbenzoyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(4-tert-butylbenzoyl)amino]but-2-enoate
PubChem CID155172382
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl (E)-2-[(4-tert-butylbenzoyl)amino]but-2-enoate
SMILESC/C=C(/NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C16H21NO3/c1-6-13(15(19)20-5)17-14(18)11-7-9-12(10-8-11)16(2,3)4/h6-10H,1-5H3,(H,17,18)/b13-6+
InChIKeyLDCJLRUNMKOVDA-AWNIVKPZSA-N
XLogP2.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-[(4-tert-butylbenzoyl)amino]but-2-enoate 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 methyl (E)-2-[(4-tert-butylbenzoyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-2-[(4-tert-butylbenzoyl)amino]but-2-enoate (CID 155172382) is methyl (E)-2-[(4-tert-butylbenzoyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-2-[(4-tert-butylbenzoyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-2-[(4-tert-butylbenzoyl)amino]but-2-enoate is C/C=C(/NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OC.
What is the InChIKey of methyl (E)-2-[(4-tert-butylbenzoyl)amino]but-2-enoate?
The InChIKey is LDCJLRUNMKOVDA-AWNIVKPZSA-N. The full InChI is InChI=1S/C16H21NO3/c1-6-13(15(19)20-5)17-14(18)11-7-9-12(10-8-11)16(2,3)4/h6-10H,1-5H3,(H,17,18)/b13-6+.
What are the key properties of methyl (E)-2-[(4-tert-butylbenzoyl)amino]but-2-enoate?
methyl (E)-2-[(4-tert-butylbenzoyl)amino]but-2-enoate has a molecular weight of 275.35 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(4-tert-butylbenzoyl)amino]but-2-enoate is sourced from PubChem (CID 155172382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).