3-[1-(2,2-difluoroethylcarbamoyl)piperidin-4-yl]propanoic acid

C11H18F2N2O3 — CID 115408083

IUPAC3-[1-(2,2-difluoroethylcarbamoyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)NCC(F)F)CC1
InChIInChI=1S/C11H18F2N2O3/c12-9(13)7-14-11(18)15-5-3-8(4-6-15)1-2-10(16)17/h8-9H,1-7H2,(H,14,18)(H,16,17)
InChIKeyRPSZXBSDYNKNQD-UHFFFAOYSA-N
MW264.27 g/mol
LogP1.54
Rot. Bonds5

About 3-[1-(2,2-difluoroethylcarbamoyl)piperidin-4-yl]propanoic acid

3-[1-(2,2-difluoroethylcarbamoyl)piperidin-4-yl]propanoic acid (PubChem CID 115408083) has the molecular formula C11H18F2N2O3 and a molecular weight of 264.27 g/mol. Its IUPAC name is 3-[1-(2,2-difluoroethylcarbamoyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,2-difluoroethylcarbamoyl)piperidin-4-yl]propanoic acid
PubChem CID115408083
Molecular FormulaC11H18F2N2O3
Molecular Weight264.27 g/mol
Exact Mass264.13
IUPAC Name3-[1-(2,2-difluoroethylcarbamoyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)NCC(F)F)CC1
InChIInChI=1S/C11H18F2N2O3/c12-9(13)7-14-11(18)15-5-3-8(4-6-15)1-2-10(16)17/h8-9H,1-7H2,(H,14,18)(H,16,17)
InChIKeyRPSZXBSDYNKNQD-UHFFFAOYSA-N
XLogP1.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoroethylcarbamoyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2,2-difluoroethylcarbamoyl)piperidin-4-yl]propanoic acid (CID 115408083) is 3-[1-(2,2-difluoroethylcarbamoyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,2-difluoroethylcarbamoyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,2-difluoroethylcarbamoyl)piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(C(=O)NCC(F)F)CC1.
What is the InChIKey of 3-[1-(2,2-difluoroethylcarbamoyl)piperidin-4-yl]propanoic acid?
The InChIKey is RPSZXBSDYNKNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O3/c12-9(13)7-14-11(18)15-5-3-8(4-6-15)1-2-10(16)17/h8-9H,1-7H2,(H,14,18)(H,16,17).
What are the key properties of 3-[1-(2,2-difluoroethylcarbamoyl)piperidin-4-yl]propanoic acid?
3-[1-(2,2-difluoroethylcarbamoyl)piperidin-4-yl]propanoic acid has a molecular weight of 264.27 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoroethylcarbamoyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 115408083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).