2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-2-ethylbutanoic acid

C17H29F2NO4 — CID 122128581

IUPAC2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCOC(=O)C(F)(F)C1CCCC(NCC(CC)(CC)C(=O)O)C1
InChIInChI=1S/C17H29F2NO4/c1-4-16(5-2,14(21)22)11-20-13-9-7-8-12(10-13)17(18,19)15(23)24-6-3/h12-13,20H,4-11H2,1-3H3,(H,21,22)
InChIKeyIOTFBZCYLSGNJJ-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.22
Rot. Bonds9

About 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-2-ethylbutanoic acid

2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-2-ethylbutanoic acid (PubChem CID 122128581) has the molecular formula C17H29F2NO4 and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-2-ethylbutanoic acid
PubChem CID122128581
Molecular FormulaC17H29F2NO4
Molecular Weight349.42 g/mol
Exact Mass349.21
IUPAC Name2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCOC(=O)C(F)(F)C1CCCC(NCC(CC)(CC)C(=O)O)C1
InChIInChI=1S/C17H29F2NO4/c1-4-16(5-2,14(21)22)11-20-13-9-7-8-12(10-13)17(18,19)15(23)24-6-3/h12-13,20H,4-11H2,1-3H3,(H,21,22)
InChIKeyIOTFBZCYLSGNJJ-UHFFFAOYSA-N
XLogP3.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-2-ethylbutanoic 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 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-2-ethylbutanoic acid (CID 122128581) is 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-2-ethylbutanoic acid is CCOC(=O)C(F)(F)C1CCCC(NCC(CC)(CC)C(=O)O)C1.
What is the InChIKey of 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-2-ethylbutanoic acid?
The InChIKey is IOTFBZCYLSGNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F2NO4/c1-4-16(5-2,14(21)22)11-20-13-9-7-8-12(10-13)17(18,19)15(23)24-6-3/h12-13,20H,4-11H2,1-3H3,(H,21,22).
What are the key properties of 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-2-ethylbutanoic acid?
2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-2-ethylbutanoic acid has a molecular weight of 349.42 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122128581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).