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

C10H16F3NO4 — CID 43359982

IUPAC4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C10H16F3NO4/c1-14(5-2-3-9(16)17)8(15)4-6-18-7-10(11,12)13/h2-7H2,1H3,(H,16,17)
InChIKeyVNTIXBZZEIGYHJ-UHFFFAOYSA-N
MW271.23 g/mol
LogP1.28
Rot. Bonds8

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

4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid (PubChem CID 43359982) has the molecular formula C10H16F3NO4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid
PubChem CID43359982
Molecular FormulaC10H16F3NO4
Molecular Weight271.23 g/mol
Exact Mass271.10
IUPAC Name4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C10H16F3NO4/c1-14(5-2-3-9(16)17)8(15)4-6-18-7-10(11,12)13/h2-7H2,1H3,(H,16,17)
InChIKeyVNTIXBZZEIGYHJ-UHFFFAOYSA-N
XLogP1.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-N-Methylaminobutyric acid, N-trifluoroacetyl-, n-butyl ester
CID 13633848
4-[3-(2,2,2-Trifluoroethoxy)propanoylamino]butanoic acid
CID 43354992
4-[3-Ethoxypropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 54875525
4-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 54875961
3-[Ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
CID 54898493
Methyl 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoate
CID 54942514
4-[Methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]butanoic acid
CID 55006281
2-Methyl-3-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
CID 55007971
3-[3-Ethoxypropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
CID 55049253
3-[Ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-2-methylpropanoic acid
CID 55123102
Ethyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoate
CID 60736296
Ethyl 4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
CID 60795003

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid (CID 43359982) is 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid is CN(CCCC(=O)O)C(=O)CCOCC(F)(F)F.
What is the InChIKey of 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid?
The InChIKey is VNTIXBZZEIGYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4/c1-14(5-2-3-9(16)17)8(15)4-6-18-7-10(11,12)13/h2-7H2,1H3,(H,16,17).
What are the key properties of 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid?
4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid has a molecular weight of 271.23 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid is sourced from PubChem (CID 43359982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).