2-[[2-(3-ethoxycyclobutyl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C12H18F3NO4 — CID 103162049

IUPAC2-[[2-(3-ethoxycyclobutyl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCOC1CC(CC(=O)NC(C)(C(=O)O)C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO4/c1-3-20-8-4-7(5-8)6-9(17)16-11(2,10(18)19)12(13,14)15/h7-8H,3-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyOYCRUKAGTDSSDJ-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.71
Rot. Bonds6

About 2-[[2-(3-ethoxycyclobutyl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[2-(3-ethoxycyclobutyl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 103162049) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-[[2-(3-ethoxycyclobutyl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(3-ethoxycyclobutyl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID103162049
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name2-[[2-(3-ethoxycyclobutyl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCOC1CC(CC(=O)NC(C)(C(=O)O)C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO4/c1-3-20-8-4-7(5-8)6-9(17)16-11(2,10(18)19)12(13,14)15/h7-8H,3-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyOYCRUKAGTDSSDJ-UHFFFAOYSA-N
XLogP1.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-ethoxycyclobutyl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(3-ethoxycyclobutyl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 103162049) is 2-[[2-(3-ethoxycyclobutyl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(3-ethoxycyclobutyl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(3-ethoxycyclobutyl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is CCOC1CC(CC(=O)NC(C)(C(=O)O)C(F)(F)F)C1.
What is the InChIKey of 2-[[2-(3-ethoxycyclobutyl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is OYCRUKAGTDSSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-3-20-8-4-7(5-8)6-9(17)16-11(2,10(18)19)12(13,14)15/h7-8H,3-6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(3-ethoxycyclobutyl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[2-(3-ethoxycyclobutyl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 297.27 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-ethoxycyclobutyl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 103162049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).