4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid

C8H12F3NO4 — CID 61170592

IUPAC4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO4/c1-12(4-2-3-6(13)14)7(15)16-5-8(9,10)11/h2-5H2,1H3,(H,13,14)
InChIKeyQKIIBFPJHFKLTI-UHFFFAOYSA-N
MW243.18 g/mol
LogP1.48
Rot. Bonds5

About 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid

4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid (PubChem CID 61170592) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid
PubChem CID61170592
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO4/c1-12(4-2-3-6(13)14)7(15)16-5-8(9,10)11/h2-5H2,1H3,(H,13,14)
InChIKeyQKIIBFPJHFKLTI-UHFFFAOYSA-N
XLogP1.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(Methoxycarbonyl)(methyl)amino]butanoic acid
CID 18442970
4-[Methyl(3,3,3-trifluoropropanoyl)amino]butanoic acid
CID 43151856
4-[Methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid
CID 43359982
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
4-[Propan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid
CID 61171962
3-[Ethyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid
CID 62827965
2-[1-(2,2,2-Trifluoroethoxycarbonyl)azetidin-3-yl]acetic acid
CID 64616199
Methyl 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoate
CID 65173671
4-[Methyl(4,4,4-trifluorobutanoyl)amino]butanoic acid
CID 65711289
4-[Formyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid
CID 101093753
4-[3-(2,2-Difluoroethoxy)propanoyl-methylamino]butanoic acid
CID 103205823

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid?
The IUPAC name of 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid (CID 61170592) is 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid?
The canonical SMILES for 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid is CN(CCCC(=O)O)C(=O)OCC(F)(F)F.
What is the InChIKey of 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid?
The InChIKey is QKIIBFPJHFKLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4/c1-12(4-2-3-6(13)14)7(15)16-5-8(9,10)11/h2-5H2,1H3,(H,13,14).
What are the key properties of 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid?
4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid has a molecular weight of 243.18 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoic acid is sourced from PubChem (CID 61170592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).