ethyl (E)-3-[(4-tert-butylbenzoyl)amino]but-2-enoate

C17H23NO3 — CID 6119427

IUPACethyl (E)-3-[(4-tert-butylbenzoyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H23NO3/c1-6-21-15(19)11-12(2)18-16(20)13-7-9-14(10-8-13)17(3,4)5/h7-11H,6H2,1-5H3,(H,18,20)/b12-11+
InChIKeyZVSAMIKAQUPMJC-VAWYXSNFSA-N
MW289.38 g/mol
LogP3.18
Rot. Bonds4

About ethyl (E)-3-[(4-tert-butylbenzoyl)amino]but-2-enoate

ethyl (E)-3-[(4-tert-butylbenzoyl)amino]but-2-enoate (PubChem CID 6119427) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl (E)-3-[(4-tert-butylbenzoyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4-tert-butylbenzoyl)amino]but-2-enoate
PubChem CID6119427
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl (E)-3-[(4-tert-butylbenzoyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H23NO3/c1-6-21-15(19)11-12(2)18-16(20)13-7-9-14(10-8-13)17(3,4)5/h7-11H,6H2,1-5H3,(H,18,20)/b12-11+
InChIKeyZVSAMIKAQUPMJC-VAWYXSNFSA-N
XLogP3.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(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

Related Compounds

[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 8760032
ethyl (E)-3-[(3-iodobenzoyl)amino]but-2-enoate
CID 6119528
ethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate
CID 6119204
bis(ethyl (Z)-3-acetamido-3-phenylprop-2-enoate);ethyl (Z)-3-benzamido-3-phenylprop-2-enoate;methyl 3-acetamidobut-2-enoate;methyl (Z)-3-acetamidobut-2-enoate;methyl (E)-3-acetamidobut-2-enoate
CID 161033990
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118
ethyl 3-[2-[4-(propanoylamino)benzoyl]hydrazinyl]but-2-enoate
CID 5152071
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] propanoate
CID 7851351
ethyl (2E)-3-methyl-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 86633237
2-[5-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19482601
4-tert-butylbenzohydrazide;hydrochloride
CID 175372968
ethyl (E)-3-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]but-2-enoate
CID 19262876
ethyl (E)-4-(4-tert-butylanilino)but-2-enoate
CID 80546458

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4-tert-butylbenzoyl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[(4-tert-butylbenzoyl)amino]but-2-enoate (CID 6119427) is ethyl (E)-3-[(4-tert-butylbenzoyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4-tert-butylbenzoyl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4-tert-butylbenzoyl)amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl (E)-3-[(4-tert-butylbenzoyl)amino]but-2-enoate?
The InChIKey is ZVSAMIKAQUPMJC-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H23NO3/c1-6-21-15(19)11-12(2)18-16(20)13-7-9-14(10-8-13)17(3,4)5/h7-11H,6H2,1-5H3,(H,18,20)/b12-11+.
What are the key properties of ethyl (E)-3-[(4-tert-butylbenzoyl)amino]but-2-enoate?
ethyl (E)-3-[(4-tert-butylbenzoyl)amino]but-2-enoate has a molecular weight of 289.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4-tert-butylbenzoyl)amino]but-2-enoate is sourced from PubChem (CID 6119427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).