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

C13H24F2N2O2 — CID 83992910

IUPAC3-[5-(2,2-difluoroethylamino)-1-propan-2-ylpiperidin-3-yl]propanoic acid
SMILESCC(C)N1CC(CCC(=O)O)CC(NCC(F)F)C1
InChIInChI=1S/C13H24F2N2O2/c1-9(2)17-7-10(3-4-13(18)19)5-11(8-17)16-6-12(14)15/h9-12,16H,3-8H2,1-2H3,(H,18,19)
InChIKeyUVHFIWBFBLBZBB-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.80
Rot. Bonds7

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

3-[5-(2,2-difluoroethylamino)-1-propan-2-ylpiperidin-3-yl]propanoic acid (PubChem CID 83992910) has the molecular formula C13H24F2N2O2 and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-[5-(2,2-difluoroethylamino)-1-propan-2-ylpiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2,2-difluoroethylamino)-1-propan-2-ylpiperidin-3-yl]propanoic acid
PubChem CID83992910
Molecular FormulaC13H24F2N2O2
Molecular Weight278.34 g/mol
Exact Mass278.18
IUPAC Name3-[5-(2,2-difluoroethylamino)-1-propan-2-ylpiperidin-3-yl]propanoic acid
SMILESCC(C)N1CC(CCC(=O)O)CC(NCC(F)F)C1
InChIInChI=1S/C13H24F2N2O2/c1-9(2)17-7-10(3-4-13(18)19)5-11(8-17)16-6-12(14)15/h9-12,16H,3-8H2,1-2H3,(H,18,19)
InChIKeyUVHFIWBFBLBZBB-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-(methylamino)-1-propan-2-ylpiperidin-3-yl]propanoic acid
CID 83989667
3-[1-(cyclopropylmethyl)-5-(2-methylpropylamino)piperidin-3-yl]propanoic acid
CID 83994612
2-[1-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]acetic acid
CID 83992214
2-[5-(3-methylbutylamino)-1-propan-2-ylpiperidin-3-yl]acetic acid
CID 83995675
2-[3-(2,2-difluoroethylamino)-5-propylpiperidin-1-yl]acetamide
CID 83993367
methyl 3-[5-(2,2-difluoroethylamino)-1-propylpiperidin-3-yl]propanoate
CID 83992834
2-[5-(methylamino)-1-propan-2-ylpiperidin-3-yl]acetic acid
CID 83989664
3-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]propanoic acid
CID 83993818
3-[1-methyl-5-(3-methylbutylamino)piperidin-3-yl]propanoic acid
CID 83995532
methyl 3-[1-(cyanomethyl)-5-(2,2-difluoroethylamino)piperidin-3-yl]propanoate
CID 83993354
1-[5-(2-methylpropylamino)-1-propan-2-ylpiperidin-3-yl]butan-2-ol
CID 83994299
1-[1-butan-2-yl-5-(2,2-difluoroethylamino)piperidin-3-yl]butan-2-ol
CID 83993131

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2-difluoroethylamino)-1-propan-2-ylpiperidin-3-yl]propanoic acid?
The IUPAC name of 3-[5-(2,2-difluoroethylamino)-1-propan-2-ylpiperidin-3-yl]propanoic acid (CID 83992910) is 3-[5-(2,2-difluoroethylamino)-1-propan-2-ylpiperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(2,2-difluoroethylamino)-1-propan-2-ylpiperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(2,2-difluoroethylamino)-1-propan-2-ylpiperidin-3-yl]propanoic acid is CC(C)N1CC(CCC(=O)O)CC(NCC(F)F)C1.
What is the InChIKey of 3-[5-(2,2-difluoroethylamino)-1-propan-2-ylpiperidin-3-yl]propanoic acid?
The InChIKey is UVHFIWBFBLBZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2N2O2/c1-9(2)17-7-10(3-4-13(18)19)5-11(8-17)16-6-12(14)15/h9-12,16H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-(2,2-difluoroethylamino)-1-propan-2-ylpiperidin-3-yl]propanoic acid?
3-[5-(2,2-difluoroethylamino)-1-propan-2-ylpiperidin-3-yl]propanoic acid has a molecular weight of 278.34 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2-difluoroethylamino)-1-propan-2-ylpiperidin-3-yl]propanoic acid is sourced from PubChem (CID 83992910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).