[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C15H16F3NO3 — CID 7355485

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(C)NC(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO3/c1-10(2)19-13(20)9-22-14(21)8-5-11-3-6-12(7-4-11)15(16,17)18/h3-8,10H,9H2,1-2H3,(H,19,20)/b8-5+
InChIKeyDDTMBMQDHSUZHA-VMPITWQZSA-N
MW315.29 g/mol
LogP2.79
Rot. Bonds5

About [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 7355485) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID7355485
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(C)NC(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO3/c1-10(2)19-13(20)9-22-14(21)8-5-11-3-6-12(7-4-11)15(16,17)18/h3-8,10H,9H2,1-2H3,(H,19,20)/b8-5+
InChIKeyDDTMBMQDHSUZHA-VMPITWQZSA-N
XLogP2.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
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 [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-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-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2097084
2-(cyclopentylamino)-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2355331
[2-(methylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2413375
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2415397
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 9109730
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2366888
[2-oxo-2-(propylamino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2413673
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2417155
[2-(methylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2425220
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2425294
2-(cyclohexylamino)-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2509328
4-O-[2-(benzylamino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 6393417

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 7355485) is [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is CC(C)NC(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is DDTMBMQDHSUZHA-VMPITWQZSA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-10(2)19-13(20)9-22-14(21)8-5-11-3-6-12(7-4-11)15(16,17)18/h3-8,10H,9H2,1-2H3,(H,19,20)/b8-5+.
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 315.29 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 7355485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).