3-[3-(2,2-difluoroethylamino)-5-propylpiperidin-1-yl]propanoic acid

C13H24F2N2O2 — CID 83993293

IUPAC3-[3-(2,2-difluoroethylamino)-5-propylpiperidin-1-yl]propanoic acid
SMILESCCCC1CC(NCC(F)F)CN(CCC(=O)O)C1
InChIInChI=1S/C13H24F2N2O2/c1-2-3-10-6-11(16-7-12(14)15)9-17(8-10)5-4-13(18)19/h10-12,16H,2-9H2,1H3,(H,18,19)
InChIKeyBPUJDOIPOISEIU-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.81
Rot. Bonds8

About 3-[3-(2,2-difluoroethylamino)-5-propylpiperidin-1-yl]propanoic acid

3-[3-(2,2-difluoroethylamino)-5-propylpiperidin-1-yl]propanoic acid (PubChem CID 83993293) has the molecular formula C13H24F2N2O2 and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-[3-(2,2-difluoroethylamino)-5-propylpiperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,2-difluoroethylamino)-5-propylpiperidin-1-yl]propanoic acid
PubChem CID83993293
Molecular FormulaC13H24F2N2O2
Molecular Weight278.34 g/mol
Exact Mass278.18
IUPAC Name3-[3-(2,2-difluoroethylamino)-5-propylpiperidin-1-yl]propanoic acid
SMILESCCCC1CC(NCC(F)F)CN(CCC(=O)O)C1
InChIInChI=1S/C13H24F2N2O2/c1-2-3-10-6-11(16-7-12(14)15)9-17(8-10)5-4-13(18)19/h10-12,16H,2-9H2,1H3,(H,18,19)
InChIKeyBPUJDOIPOISEIU-UHFFFAOYSA-N
XLogP1.81
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-difluoroethylamino)-5-propylpiperidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-(2,2-difluoroethylamino)-5-propylpiperidin-1-yl]propanoic acid (CID 83993293) is 3-[3-(2,2-difluoroethylamino)-5-propylpiperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2,2-difluoroethylamino)-5-propylpiperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(2,2-difluoroethylamino)-5-propylpiperidin-1-yl]propanoic acid is CCCC1CC(NCC(F)F)CN(CCC(=O)O)C1.
What is the InChIKey of 3-[3-(2,2-difluoroethylamino)-5-propylpiperidin-1-yl]propanoic acid?
The InChIKey is BPUJDOIPOISEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2N2O2/c1-2-3-10-6-11(16-7-12(14)15)9-17(8-10)5-4-13(18)19/h10-12,16H,2-9H2,1H3,(H,18,19).
What are the key properties of 3-[3-(2,2-difluoroethylamino)-5-propylpiperidin-1-yl]propanoic acid?
3-[3-(2,2-difluoroethylamino)-5-propylpiperidin-1-yl]propanoic acid has a molecular weight of 278.34 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-difluoroethylamino)-5-propylpiperidin-1-yl]propanoic acid is sourced from PubChem (CID 83993293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).