methyl 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoate

C11H18F3NO4 — CID 54942514

IUPACmethyl 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-15(6-3-4-10(17)18-2)9(16)5-7-19-8-11(12,13)14/h3-8H2,1-2H3
InChIKeyFJOYHSACKKLSFP-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.37
Rot. Bonds8

About methyl 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoate

methyl 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoate (PubChem CID 54942514) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is methyl 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoate
PubChem CID54942514
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Namemethyl 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-15(6-3-4-10(17)18-2)9(16)5-7-19-8-11(12,13)14/h3-8H2,1-2H3
InChIKeyFJOYHSACKKLSFP-UHFFFAOYSA-N
XLogP1.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.37
H-Bond Donors ≤ 50
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 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoate?
The IUPAC name of methyl 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoate (CID 54942514) is methyl 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoate?
The canonical SMILES for methyl 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoate is COC(=O)CCCN(C)C(=O)CCOCC(F)(F)F.
What is the InChIKey of methyl 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoate?
The InChIKey is FJOYHSACKKLSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-15(6-3-4-10(17)18-2)9(16)5-7-19-8-11(12,13)14/h3-8H2,1-2H3.
What are the key properties of methyl 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoate?
methyl 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoate has a molecular weight of 285.26 g/mol, XLogP of 1.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoate is sourced from PubChem (CID 54942514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).