3-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid

C12H18F3NO4 — CID 103932893

IUPAC3-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(C(=O)COCC(F)(F)F)C1
InChIInChI=1S/C12H18F3NO4/c13-12(14,15)8-20-7-10(17)16-5-1-2-9(6-16)3-4-11(18)19/h9H,1-8H2,(H,18,19)
InChIKeyPFWMDSRMATUVRJ-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.67
Rot. Bonds6

About 3-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid

3-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid (PubChem CID 103932893) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid
PubChem CID103932893
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name3-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(C(=O)COCC(F)(F)F)C1
InChIInChI=1S/C12H18F3NO4/c13-12(14,15)8-20-7-10(17)16-5-1-2-9(6-16)3-4-11(18)19/h9H,1-8H2,(H,18,19)
InChIKeyPFWMDSRMATUVRJ-UHFFFAOYSA-N
XLogP1.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid (CID 103932893) is 3-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid is O=C(O)CCC1CCCN(C(=O)COCC(F)(F)F)C1.
What is the InChIKey of 3-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid?
The InChIKey is PFWMDSRMATUVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4/c13-12(14,15)8-20-7-10(17)16-5-1-2-9(6-16)3-4-11(18)19/h9H,1-8H2,(H,18,19).
What are the key properties of 3-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid?
3-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid has a molecular weight of 297.27 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 103932893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).