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

C16H27F2NO4 — CID 122127929

IUPAC2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-4-methylpentanoic acid
SMILESCCOC(=O)C(F)(F)C1CCC(NCC(CC(C)C)C(=O)O)C1
InChIInChI=1S/C16H27F2NO4/c1-4-23-15(22)16(17,18)12-5-6-13(8-12)19-9-11(14(20)21)7-10(2)3/h10-13,19H,4-9H2,1-3H3,(H,20,21)
InChIKeyYKACWYXHRHOZIG-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.69
Rot. Bonds9

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

2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-4-methylpentanoic acid (PubChem CID 122127929) 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]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-4-methylpentanoic acid
PubChem CID122127929
Molecular FormulaC16H27F2NO4
Molecular Weight335.39 g/mol
Exact Mass335.19
IUPAC Name2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-4-methylpentanoic acid
SMILESCCOC(=O)C(F)(F)C1CCC(NCC(CC(C)C)C(=O)O)C1
InChIInChI=1S/C16H27F2NO4/c1-4-23-15(22)16(17,18)12-5-6-13(8-12)19-9-11(14(20)21)7-10(2)3/h10-13,19H,4-9H2,1-3H3,(H,20,21)
InChIKeyYKACWYXHRHOZIG-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
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]-4-methylpentanoic acid?
The IUPAC name of 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-4-methylpentanoic acid (CID 122127929) is 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-4-methylpentanoic acid is CCOC(=O)C(F)(F)C1CCC(NCC(CC(C)C)C(=O)O)C1.
What is the InChIKey of 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-4-methylpentanoic acid?
The InChIKey is YKACWYXHRHOZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2NO4/c1-4-23-15(22)16(17,18)12-5-6-13(8-12)19-9-11(14(20)21)7-10(2)3/h10-13,19H,4-9H2,1-3H3,(H,20,21).
What are the key properties of 2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-4-methylpentanoic acid?
2-[[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]methyl]-4-methylpentanoic acid has a molecular weight of 335.39 g/mol, XLogP of 2.69, 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]-4-methylpentanoic acid is sourced from PubChem (CID 122127929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).