3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]oxypropanoic acid

C12H19F3N2O4 — CID 63876447

IUPAC3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]oxypropanoic acid
SMILESCN(CC(F)(F)F)C(=O)N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C12H19F3N2O4/c1-16(8-12(13,14)15)11(20)17-5-2-9(3-6-17)21-7-4-10(18)19/h9H,2-8H2,1H3,(H,18,19)
InChIKeyYBGHGIWVVWNTEW-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.56
Rot. Bonds5

About 3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]oxypropanoic acid

3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]oxypropanoic acid (PubChem CID 63876447) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]oxypropanoic acid
PubChem CID63876447
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]oxypropanoic acid
SMILESCN(CC(F)(F)F)C(=O)N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C12H19F3N2O4/c1-16(8-12(13,14)15)11(20)17-5-2-9(3-6-17)21-7-4-10(18)19/h9H,2-8H2,1H3,(H,18,19)
InChIKeyYBGHGIWVVWNTEW-UHFFFAOYSA-N
XLogP1.56
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]oxypropanoic acid (CID 63876447) is 3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]oxypropanoic acid is CN(CC(F)(F)F)C(=O)N1CCC(OCCC(=O)O)CC1.
What is the InChIKey of 3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]oxypropanoic acid?
The InChIKey is YBGHGIWVVWNTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-16(8-12(13,14)15)11(20)17-5-2-9(3-6-17)21-7-4-10(18)19/h9H,2-8H2,1H3,(H,18,19).
What are the key properties of 3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]oxypropanoic acid?
3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]oxypropanoic acid has a molecular weight of 312.29 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 63876447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).