methyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate

C17H20F3NO3 — CID 55584239

IUPACmethyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate
SMILESCCCC(C)(NC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C17H20F3NO3/c1-4-10-16(2,15(23)24-3)21-14(22)9-8-12-6-5-7-13(11-12)17(18,19)20/h5-9,11H,4,10H2,1-3H3,(H,21,22)/b9-8+
InChIKeyULIDRJPPCWLRMN-CMDGGOBGSA-N
MW343.35 g/mol
LogP3.57
Rot. Bonds6

About methyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate

methyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate (PubChem CID 55584239) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is methyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate
PubChem CID55584239
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Namemethyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate
SMILESCCCC(C)(NC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C17H20F3NO3/c1-4-10-16(2,15(23)24-3)21-14(22)9-8-12-6-5-7-13(11-12)17(18,19)20/h5-9,11H,4,10H2,1-3H3,(H,21,22)/b9-8+
InChIKeyULIDRJPPCWLRMN-CMDGGOBGSA-N
XLogP3.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate 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

methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
CID 115343532
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
(2R)-N-ethyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide
CID 8750344
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
methyl 2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoate
CID 62388212
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643
[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate
CID 3386200
methyl 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoate
CID 60531581
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9480508
(4-tert-butylphenyl)methyl N-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]carbamate
CID 45109075

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate?
The IUPAC name of methyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate (CID 55584239) is methyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate.
What is the SMILES notation for methyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate?
The canonical SMILES for methyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate is CCCC(C)(NC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate?
The InChIKey is ULIDRJPPCWLRMN-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-4-10-16(2,15(23)24-3)21-14(22)9-8-12-6-5-7-13(11-12)17(18,19)20/h5-9,11H,4,10H2,1-3H3,(H,21,22)/b9-8+.
What are the key properties of methyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate?
methyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate has a molecular weight of 343.35 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate is sourced from PubChem (CID 55584239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).