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

C10H15F2NO4 — CID 103513308

IUPAC3-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(C(=O)C(F)F)CC1
InChIInChI=1S/C10H15F2NO4/c11-9(12)10(16)13-4-1-7(2-5-13)17-6-3-8(14)15/h7,9H,1-6H2,(H,14,15)
InChIKeyYZTJWQYCSYIYBM-UHFFFAOYSA-N
MW251.23 g/mol
LogP0.73
Rot. Bonds5

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

3-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxypropanoic acid (PubChem CID 103513308) has the molecular formula C10H15F2NO4 and a molecular weight of 251.23 g/mol. Its IUPAC name is 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxypropanoic acid
PubChem CID103513308
Molecular FormulaC10H15F2NO4
Molecular Weight251.23 g/mol
Exact Mass251.10
IUPAC Name3-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(C(=O)C(F)F)CC1
InChIInChI=1S/C10H15F2NO4/c11-9(12)10(16)13-4-1-7(2-5-13)17-6-3-8(14)15/h7,9H,1-6H2,(H,14,15)
InChIKeyYZTJWQYCSYIYBM-UHFFFAOYSA-N
XLogP0.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]-3-hydroxypropan-1-one
CID 121261826
1-[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-3-hydroxypropan-1-one
CID 121265387
1-[(4S)-3,3-difluoro-4-hydroxypiperidin-1-yl]-3-hydroxypropan-1-one
CID 129270828
1-(4-Hydroxypiperidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 43417490
3-[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]oxypropanoic acid
CID 55251664
2-[1-[3-(2,2,2-Trifluoroethoxy)propanoyl]piperidin-4-yl]oxyacetic acid
CID 63869885
3-[1-(3,3,3-Trifluoropropanoyl)piperidin-4-yl]oxypropanoic acid
CID 63871388
3-{[1-(Trifluoroacetyl)piperidin-4-yl]oxy}propanoic acid
CID 63871567
3-[1-[Methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]oxypropanoic acid
CID 63876447
3-[1-(2,2,2-Trifluoroethoxycarbonyl)piperidin-4-yl]oxypropanoic acid
CID 63876506
3-[1-(3,3,3-Trifluoro-2-hydroxypropyl)piperidin-4-yl]oxypropanoic acid
CID 63901922
3-[1-[2-(2,2,2-Trifluoroethoxy)ethyl]piperidin-4-yl]oxypropanoic acid
CID 63903983

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxypropanoic acid (CID 103513308) is 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxypropanoic acid is O=C(O)CCOC1CCN(C(=O)C(F)F)CC1.
What is the InChIKey of 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is YZTJWQYCSYIYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO4/c11-9(12)10(16)13-4-1-7(2-5-13)17-6-3-8(14)15/h7,9H,1-6H2,(H,14,15).
What are the key properties of 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxypropanoic acid?
3-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 251.23 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoroacetyl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 103513308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).