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

C16H27F2NO4 — CID 122127272

IUPAC4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]-2,2-dimethylbutanoic acid
SMILESCCOC(=O)C(F)(F)C1CCCC(NCCC(C)(C)C(=O)O)C1
InChIInChI=1S/C16H27F2NO4/c1-4-23-14(22)16(17,18)11-6-5-7-12(10-11)19-9-8-15(2,3)13(20)21/h11-12,19H,4-10H2,1-3H3,(H,20,21)
InChIKeyHPKDSFACDKOHQC-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.83
Rot. Bonds8

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

4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]-2,2-dimethylbutanoic acid (PubChem CID 122127272) has the molecular formula C16H27F2NO4 and a molecular weight of 335.39 g/mol. Its IUPAC name is 4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]-2,2-dimethylbutanoic acid
PubChem CID122127272
Molecular FormulaC16H27F2NO4
Molecular Weight335.39 g/mol
Exact Mass335.19
IUPAC Name4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]-2,2-dimethylbutanoic acid
SMILESCCOC(=O)C(F)(F)C1CCCC(NCCC(C)(C)C(=O)O)C1
InChIInChI=1S/C16H27F2NO4/c1-4-23-14(22)16(17,18)11-6-5-7-12(10-11)19-9-8-15(2,3)13(20)21/h11-12,19H,4-10H2,1-3H3,(H,20,21)
InChIKeyHPKDSFACDKOHQC-UHFFFAOYSA-N
XLogP2.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.83
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)cyclohexyl]amino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]-2,2-dimethylbutanoic acid (CID 122127272) is 4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]-2,2-dimethylbutanoic acid is CCOC(=O)C(F)(F)C1CCCC(NCCC(C)(C)C(=O)O)C1.
What is the InChIKey of 4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]-2,2-dimethylbutanoic acid?
The InChIKey is HPKDSFACDKOHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2NO4/c1-4-23-14(22)16(17,18)11-6-5-7-12(10-11)19-9-8-15(2,3)13(20)21/h11-12,19H,4-10H2,1-3H3,(H,20,21).
What are the key properties of 4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]-2,2-dimethylbutanoic acid?
4-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]-2,2-dimethylbutanoic acid has a molecular weight of 335.39 g/mol, XLogP of 2.83, 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)cyclohexyl]amino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122127272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).