3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxypropanoic acid

C13H22F3NO4 — CID 63904577

IUPAC3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO4/c14-13(15,16)10-20-8-1-5-17-6-2-11(3-7-17)21-9-4-12(18)19/h11H,1-10H2,(H,18,19)
InChIKeyDNPUPKWFWPNKFL-UHFFFAOYSA-N
MW313.32 g/mol
LogP1.91
Rot. Bonds9

About 3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxypropanoic acid

3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxypropanoic acid (PubChem CID 63904577) has the molecular formula C13H22F3NO4 and a molecular weight of 313.32 g/mol. Its IUPAC name is 3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxypropanoic acid
PubChem CID63904577
Molecular FormulaC13H22F3NO4
Molecular Weight313.32 g/mol
Exact Mass313.15
IUPAC Name3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO4/c14-13(15,16)10-20-8-1-5-17-6-2-11(3-7-17)21-9-4-12(18)19/h11H,1-10H2,(H,18,19)
InChIKeyDNPUPKWFWPNKFL-UHFFFAOYSA-N
XLogP1.91
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxypropanoic acid (CID 63904577) is 3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxypropanoic acid is O=C(O)CCOC1CCN(CCCOCC(F)(F)F)CC1.
What is the InChIKey of 3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxypropanoic acid?
The InChIKey is DNPUPKWFWPNKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO4/c14-13(15,16)10-20-8-1-5-17-6-2-11(3-7-17)21-9-4-12(18)19/h11H,1-10H2,(H,18,19).
What are the key properties of 3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxypropanoic acid?
3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxypropanoic acid has a molecular weight of 313.32 g/mol, XLogP of 1.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 63904577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).