4-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)pentanoic acid

C9H14F3NO4 — CID 62043527

IUPAC4-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-8(2,4-3-6(14)15)13-7(16)17-5-9(10,11)12/h3-5H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyZVJMTTYUUPSWFC-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.92
Rot. Bonds5

About 4-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)pentanoic acid

4-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)pentanoic acid (PubChem CID 62043527) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 4-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)pentanoic acid
PubChem CID62043527
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name4-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-8(2,4-3-6(14)15)13-7(16)17-5-9(10,11)12/h3-5H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyZVJMTTYUUPSWFC-UHFFFAOYSA-N
XLogP1.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)pentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)pentanoic acid?
The IUPAC name of 4-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)pentanoic acid (CID 62043527) is 4-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 4-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)pentanoic acid is CC(C)(CCC(=O)O)NC(=O)OCC(F)(F)F.
What is the InChIKey of 4-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)pentanoic acid?
The InChIKey is ZVJMTTYUUPSWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-8(2,4-3-6(14)15)13-7(16)17-5-9(10,11)12/h3-5H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 4-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)pentanoic acid?
4-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)pentanoic acid has a molecular weight of 257.21 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(2,2,2-trifluoroethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 62043527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).