methyl 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoate

C9H14F3NO4 — CID 65173671

IUPACmethyl 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-13(5-3-4-7(14)16-2)8(15)17-6-9(10,11)12/h3-6H2,1-2H3
InChIKeyNZZLJMBAAROBSO-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.57
Rot. Bonds5

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

methyl 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoate (PubChem CID 65173671) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is methyl 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoate
PubChem CID65173671
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Namemethyl 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-13(5-3-4-7(14)16-2)8(15)17-6-9(10,11)12/h3-6H2,1-2H3
InChIKeyNZZLJMBAAROBSO-UHFFFAOYSA-N
XLogP1.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoate 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 methyl 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoate?
The IUPAC name of methyl 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoate (CID 65173671) is methyl 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoate.
What is the SMILES notation for methyl 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoate?
The canonical SMILES for methyl 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoate is COC(=O)CCCN(C)C(=O)OCC(F)(F)F.
What is the InChIKey of methyl 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoate?
The InChIKey is NZZLJMBAAROBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-13(5-3-4-7(14)16-2)8(15)17-6-9(10,11)12/h3-6H2,1-2H3.
What are the key properties of methyl 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoate?
methyl 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoate has a molecular weight of 257.21 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]butanoate is sourced from PubChem (CID 65173671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).