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

C16H27F2NO4 — CID 122128582

IUPAC2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCOC(=O)C(F)(F)C1CCC(NCC(CC)(CC)C(=O)O)C1
InChIInChI=1S/C16H27F2NO4/c1-4-15(5-2,13(20)21)10-19-12-8-7-11(9-12)16(17,18)14(22)23-6-3/h11-12,19H,4-10H2,1-3H3,(H,20,21)
InChIKeyPJCIDCKMLWSDQG-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.83
Rot. Bonds9

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

2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-2-ethylbutanoic acid (PubChem CID 122128582) has the molecular formula C16H27F2NO4 and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-2-ethylbutanoic acid
PubChem CID122128582
Molecular FormulaC16H27F2NO4
Molecular Weight335.39 g/mol
Exact Mass335.19
IUPAC Name2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCOC(=O)C(F)(F)C1CCC(NCC(CC)(CC)C(=O)O)C1
InChIInChI=1S/C16H27F2NO4/c1-4-15(5-2,13(20)21)10-19-12-8-7-11(9-12)16(17,18)14(22)23-6-3/h11-12,19H,4-10H2,1-3H3,(H,20,21)
InChIKeyPJCIDCKMLWSDQG-UHFFFAOYSA-N
XLogP2.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
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 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-2-ethylbutanoic acid (CID 122128582) is 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-2-ethylbutanoic acid is CCOC(=O)C(F)(F)C1CCC(NCC(CC)(CC)C(=O)O)C1.
What is the InChIKey of 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-2-ethylbutanoic acid?
The InChIKey is PJCIDCKMLWSDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2NO4/c1-4-15(5-2,13(20)21)10-19-12-8-7-11(9-12)16(17,18)14(22)23-6-3/h11-12,19H,4-10H2,1-3H3,(H,20,21).
What are the key properties of 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-2-ethylbutanoic acid?
2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-2-ethylbutanoic acid has a molecular weight of 335.39 g/mol, XLogP of 2.83, 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)cyclopentyl]amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122128582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).