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

C13H24F2N2O2 — CID 83993295

IUPAC3-[3-(2,2-difluoroethylamino)-5-propan-2-ylpiperidin-1-yl]propanoic acid
SMILESCC(C)C1CC(NCC(F)F)CN(CCC(=O)O)C1
InChIInChI=1S/C13H24F2N2O2/c1-9(2)10-5-11(16-6-12(14)15)8-17(7-10)4-3-13(18)19/h9-12,16H,3-8H2,1-2H3,(H,18,19)
InChIKeyNFCFYQYJHNASMB-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.66
Rot. Bonds7

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

3-[3-(2,2-difluoroethylamino)-5-propan-2-ylpiperidin-1-yl]propanoic acid (PubChem CID 83993295) has the molecular formula C13H24F2N2O2 and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-[3-(2,2-difluoroethylamino)-5-propan-2-ylpiperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,2-difluoroethylamino)-5-propan-2-ylpiperidin-1-yl]propanoic acid
PubChem CID83993295
Molecular FormulaC13H24F2N2O2
Molecular Weight278.34 g/mol
Exact Mass278.18
IUPAC Name3-[3-(2,2-difluoroethylamino)-5-propan-2-ylpiperidin-1-yl]propanoic acid
SMILESCC(C)C1CC(NCC(F)F)CN(CCC(=O)O)C1
InChIInChI=1S/C13H24F2N2O2/c1-9(2)10-5-11(16-6-12(14)15)8-17(7-10)4-3-13(18)19/h9-12,16H,3-8H2,1-2H3,(H,18,19)
InChIKeyNFCFYQYJHNASMB-UHFFFAOYSA-N
XLogP1.66
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.66
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-propan-2-ylpiperidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-(2,2-difluoroethylamino)-5-propan-2-ylpiperidin-1-yl]propanoic acid (CID 83993295) is 3-[3-(2,2-difluoroethylamino)-5-propan-2-ylpiperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2,2-difluoroethylamino)-5-propan-2-ylpiperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(2,2-difluoroethylamino)-5-propan-2-ylpiperidin-1-yl]propanoic acid is CC(C)C1CC(NCC(F)F)CN(CCC(=O)O)C1.
What is the InChIKey of 3-[3-(2,2-difluoroethylamino)-5-propan-2-ylpiperidin-1-yl]propanoic acid?
The InChIKey is NFCFYQYJHNASMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2N2O2/c1-9(2)10-5-11(16-6-12(14)15)8-17(7-10)4-3-13(18)19/h9-12,16H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-(2,2-difluoroethylamino)-5-propan-2-ylpiperidin-1-yl]propanoic acid?
3-[3-(2,2-difluoroethylamino)-5-propan-2-ylpiperidin-1-yl]propanoic acid has a molecular weight of 278.34 g/mol, XLogP of 1.66, 7 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-propan-2-ylpiperidin-1-yl]propanoic acid is sourced from PubChem (CID 83993295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).