methyl 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoate

C12H20F3NO4 — CID 43431518

IUPACmethyl 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoate
SMILESCCCC(C)(NC(=O)CCOCC(F)(F)F)C(=O)OC
InChIInChI=1S/C12H20F3NO4/c1-4-6-11(2,10(18)19-3)16-9(17)5-7-20-8-12(13,14)15/h4-8H2,1-3H3,(H,16,17)
InChIKeyZAWAWCZDTSYRNQ-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.80
Rot. Bonds8

About methyl 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoate

methyl 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoate (PubChem CID 43431518) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is methyl 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoate
PubChem CID43431518
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Namemethyl 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoate
SMILESCCCC(C)(NC(=O)CCOCC(F)(F)F)C(=O)OC
InChIInChI=1S/C12H20F3NO4/c1-4-6-11(2,10(18)19-3)16-9(17)5-7-20-8-12(13,14)15/h4-8H2,1-3H3,(H,16,17)
InChIKeyZAWAWCZDTSYRNQ-UHFFFAOYSA-N
XLogP1.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoate?
The IUPAC name of methyl 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoate (CID 43431518) is methyl 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoate.
What is the SMILES notation for methyl 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoate?
The canonical SMILES for methyl 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoate is CCCC(C)(NC(=O)CCOCC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoate?
The InChIKey is ZAWAWCZDTSYRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4/c1-4-6-11(2,10(18)19-3)16-9(17)5-7-20-8-12(13,14)15/h4-8H2,1-3H3,(H,16,17).
What are the key properties of methyl 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoate?
methyl 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoate has a molecular weight of 299.29 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoate is sourced from PubChem (CID 43431518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).