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

C13H20F3NO4 — CID 124689521

IUPAC3-[(3R)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]piperidin-3-yl]propanoic acid
SMILESC[C@@H](OCC(F)(F)F)C(=O)N1CCC[C@H](CCC(=O)O)C1
InChIInChI=1S/C13H20F3NO4/c1-9(21-8-13(14,15)16)12(20)17-6-2-3-10(7-17)4-5-11(18)19/h9-10H,2-8H2,1H3,(H,18,19)/t9-,10-/m1/s1
InChIKeyHAYNCEGTOMYULR-NXEZZACHSA-N
MW311.30 g/mol
LogP2.06
Rot. Bonds6

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

3-[(3R)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]piperidin-3-yl]propanoic acid (PubChem CID 124689521) has the molecular formula C13H20F3NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3-[(3R)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]piperidin-3-yl]propanoic acid
PubChem CID124689521
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Name3-[(3R)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]piperidin-3-yl]propanoic acid
SMILESC[C@@H](OCC(F)(F)F)C(=O)N1CCC[C@H](CCC(=O)O)C1
InChIInChI=1S/C13H20F3NO4/c1-9(21-8-13(14,15)16)12(20)17-6-2-3-10(7-17)4-5-11(18)19/h9-10H,2-8H2,1H3,(H,18,19)/t9-,10-/m1/s1
InChIKeyHAYNCEGTOMYULR-NXEZZACHSA-N
XLogP2.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]piperidin-3-yl]propanoic acid (CID 124689521) is 3-[(3R)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]piperidin-3-yl]propanoic acid is C[C@@H](OCC(F)(F)F)C(=O)N1CCC[C@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3R)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]piperidin-3-yl]propanoic acid?
The InChIKey is HAYNCEGTOMYULR-NXEZZACHSA-N. The full InChI is InChI=1S/C13H20F3NO4/c1-9(21-8-13(14,15)16)12(20)17-6-2-3-10(7-17)4-5-11(18)19/h9-10H,2-8H2,1H3,(H,18,19)/t9-,10-/m1/s1.
What are the key properties of 3-[(3R)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]piperidin-3-yl]propanoic acid?
3-[(3R)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]piperidin-3-yl]propanoic acid has a molecular weight of 311.30 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124689521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).