methyl 3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate

C10H14F3NO3 — CID 134832508

IUPACmethyl 3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate
SMILESC=C(C(=O)NC(C(=O)OC)C(C)C)C(F)(F)F
InChIInChI=1S/C10H14F3NO3/c1-5(2)7(9(16)17-4)14-8(15)6(3)10(11,12)13/h5,7H,3H2,1-2,4H3,(H,14,15)
InChIKeyZNHPUDSUENLBIM-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.42
Rot. Bonds4

About methyl 3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate

methyl 3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate (PubChem CID 134832508) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is methyl 3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate
PubChem CID134832508
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Namemethyl 3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate
SMILESC=C(C(=O)NC(C(=O)OC)C(C)C)C(F)(F)F
InChIInChI=1S/C10H14F3NO3/c1-5(2)7(9(16)17-4)14-8(15)6(3)10(11,12)13/h5,7H,3H2,1-2,4H3,(H,14,15)
InChIKeyZNHPUDSUENLBIM-UHFFFAOYSA-N
XLogP1.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ctk4C4913
CID 10656890
ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 14949280
(2R,3S)-2-(Trifluoroacetylamino)-3-methyl-4-pentenoic acid methyl ester
CID 101171683
methyl (2R,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 134905097
methyl (3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 134905867
2,2,2-trifluoroethyl (2S)-2-acetamido-3-methylbutanoate
CID 135044606
methacryloyl-DL-alanine methyl ester
CID 21806553
n-Acryloyl-l-valine methyl ester
CID 43616606
Methyl (2S,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 11459073
Methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 72969851
methyl 2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoate
CID 89976353
methyl 3-methyl-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoate
CID 89976476

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate (CID 134832508) is methyl 3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate is C=C(C(=O)NC(C(=O)OC)C(C)C)C(F)(F)F.
What is the InChIKey of methyl 3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate?
The InChIKey is ZNHPUDSUENLBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-5(2)7(9(16)17-4)14-8(15)6(3)10(11,12)13/h5,7H,3H2,1-2,4H3,(H,14,15).
What are the key properties of methyl 3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate?
methyl 3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate has a molecular weight of 253.22 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate is sourced from PubChem (CID 134832508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).