3-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-4-yl]propanoic acid

C13H22F2N2O4 — CID 107481812

IUPAC3-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)N(CCO)CC(F)F)CC1
InChIInChI=1S/C13H22F2N2O4/c14-11(15)9-17(7-8-18)13(21)16-5-3-10(4-6-16)1-2-12(19)20/h10-11,18H,1-9H2,(H,19,20)
InChIKeyDRQBSUXLPIXLQH-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.24
Rot. Bonds7

About 3-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-4-yl]propanoic acid

3-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-4-yl]propanoic acid (PubChem CID 107481812) has the molecular formula C13H22F2N2O4 and a molecular weight of 308.32 g/mol. Its IUPAC name is 3-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-4-yl]propanoic acid
PubChem CID107481812
Molecular FormulaC13H22F2N2O4
Molecular Weight308.32 g/mol
Exact Mass308.15
IUPAC Name3-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)N(CCO)CC(F)F)CC1
InChIInChI=1S/C13H22F2N2O4/c14-11(15)9-17(7-8-18)13(21)16-5-3-10(4-6-16)1-2-12(19)20/h10-11,18H,1-9H2,(H,19,20)
InChIKeyDRQBSUXLPIXLQH-UHFFFAOYSA-N
XLogP1.24
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-4-yl]propanoic acid (CID 107481812) is 3-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(C(=O)N(CCO)CC(F)F)CC1.
What is the InChIKey of 3-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-4-yl]propanoic acid?
The InChIKey is DRQBSUXLPIXLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O4/c14-11(15)9-17(7-8-18)13(21)16-5-3-10(4-6-16)1-2-12(19)20/h10-11,18H,1-9H2,(H,19,20).
What are the key properties of 3-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-4-yl]propanoic acid?
3-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-4-yl]propanoic acid has a molecular weight of 308.32 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 107481812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).