4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]-2,2-dimethylbutanoic acid

C15H25F2NO4 — CID 122127273

IUPAC4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]-2,2-dimethylbutanoic acid
SMILESCCOC(=O)C(F)(F)C1CCC(NCCC(C)(C)C(=O)O)C1
InChIInChI=1S/C15H25F2NO4/c1-4-22-13(21)15(16,17)10-5-6-11(9-10)18-8-7-14(2,3)12(19)20/h10-11,18H,4-9H2,1-3H3,(H,19,20)
InChIKeyMVJXAFGGYNMJDY-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.44
Rot. Bonds8

About 4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]-2,2-dimethylbutanoic acid

4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]-2,2-dimethylbutanoic acid (PubChem CID 122127273) has the molecular formula C15H25F2NO4 and a molecular weight of 321.36 g/mol. Its IUPAC name is 4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]-2,2-dimethylbutanoic acid
PubChem CID122127273
Molecular FormulaC15H25F2NO4
Molecular Weight321.36 g/mol
Exact Mass321.18
IUPAC Name4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]-2,2-dimethylbutanoic acid
SMILESCCOC(=O)C(F)(F)C1CCC(NCCC(C)(C)C(=O)O)C1
InChIInChI=1S/C15H25F2NO4/c1-4-22-13(21)15(16,17)10-5-6-11(9-10)18-8-7-14(2,3)12(19)20/h10-11,18H,4-9H2,1-3H3,(H,19,20)
InChIKeyMVJXAFGGYNMJDY-UHFFFAOYSA-N
XLogP2.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]-2,2-dimethylbutanoic acid (CID 122127273) is 4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]-2,2-dimethylbutanoic acid is CCOC(=O)C(F)(F)C1CCC(NCCC(C)(C)C(=O)O)C1.
What is the InChIKey of 4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]-2,2-dimethylbutanoic acid?
The InChIKey is MVJXAFGGYNMJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2NO4/c1-4-22-13(21)15(16,17)10-5-6-11(9-10)18-8-7-14(2,3)12(19)20/h10-11,18H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]-2,2-dimethylbutanoic acid?
4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]-2,2-dimethylbutanoic acid has a molecular weight of 321.36 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122127273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).