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

C13H21F2NO5 — CID 103206021

IUPAC3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(C(=O)CCOCC(F)F)CC1
InChIInChI=1S/C13H21F2NO5/c14-11(15)9-20-7-3-12(17)16-5-1-10(2-6-16)21-8-4-13(18)19/h10-11H,1-9H2,(H,18,19)
InChIKeyHOKRAZYOACKSHN-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.14
Rot. Bonds9

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

3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-4-yl]oxypropanoic acid (PubChem CID 103206021) has the molecular formula C13H21F2NO5 and a molecular weight of 309.31 g/mol. Its IUPAC name is 3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-4-yl]oxypropanoic acid
PubChem CID103206021
Molecular FormulaC13H21F2NO5
Molecular Weight309.31 g/mol
Exact Mass309.14
IUPAC Name3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(C(=O)CCOCC(F)F)CC1
InChIInChI=1S/C13H21F2NO5/c14-11(15)9-20-7-3-12(17)16-5-1-10(2-6-16)21-8-4-13(18)19/h10-11H,1-9H2,(H,18,19)
InChIKeyHOKRAZYOACKSHN-UHFFFAOYSA-N
XLogP1.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-4-yl]oxypropanoic acid (CID 103206021) is 3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-4-yl]oxypropanoic acid is O=C(O)CCOC1CCN(C(=O)CCOCC(F)F)CC1.
What is the InChIKey of 3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-4-yl]oxypropanoic acid?
The InChIKey is HOKRAZYOACKSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO5/c14-11(15)9-20-7-3-12(17)16-5-1-10(2-6-16)21-8-4-13(18)19/h10-11H,1-9H2,(H,18,19).
What are the key properties of 3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-4-yl]oxypropanoic acid?
3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-4-yl]oxypropanoic acid has a molecular weight of 309.31 g/mol, XLogP of 1.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2,2-difluoroethoxy)propanoyl]piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 103206021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).