methyl 2-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate

C13H15F3N2O3 — CID 3054226

IUPACmethyl 2-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2O3/c1-12(2,10(19)21-3)18-11(20)17-9-6-4-8(5-7-9)13(14,15)16/h4-7H,1-3H3,(H2,17,18,20)
InChIKeyVFBQPWTWCBKABO-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.78
Rot. Bonds3

About methyl 2-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate

methyl 2-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate (PubChem CID 3054226) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is methyl 2-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate
PubChem CID3054226
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Namemethyl 2-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2O3/c1-12(2,10(19)21-3)18-11(20)17-9-6-4-8(5-7-9)13(14,15)16/h4-7H,1-3H3,(H2,17,18,20)
InChIKeyVFBQPWTWCBKABO-UHFFFAOYSA-N
XLogP2.78
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate?
The IUPAC name of methyl 2-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate (CID 3054226) is methyl 2-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate is COC(=O)C(C)(C)NC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate?
The InChIKey is VFBQPWTWCBKABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-12(2,10(19)21-3)18-11(20)17-9-6-4-8(5-7-9)13(14,15)16/h4-7H,1-3H3,(H2,17,18,20).
What are the key properties of methyl 2-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate?
methyl 2-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate has a molecular weight of 304.27 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate is sourced from PubChem (CID 3054226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).