2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetic acid

C14H19F3N2O4 — CID 119178001

IUPAC2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)CC1
InChIInChI=1S/C14H19F3N2O4/c15-14(16,17)8-19-7-10(6-11(19)20)13(23)18-3-1-9(2-4-18)5-12(21)22/h9-10H,1-8H2,(H,21,22)
InChIKeyXXQDPIOOECYUEZ-UHFFFAOYSA-N
MW336.31 g/mol
LogP1.11
Rot. Bonds4

About 2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetic acid

2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 119178001) has the molecular formula C14H19F3N2O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is 2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetic acid
PubChem CID119178001
Molecular FormulaC14H19F3N2O4
Molecular Weight336.31 g/mol
Exact Mass336.13
IUPAC Name2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)CC1
InChIInChI=1S/C14H19F3N2O4/c15-14(16,17)8-19-7-10(6-11(19)20)13(23)18-3-1-9(2-4-18)5-12(21)22/h9-10H,1-8H2,(H,21,22)
InChIKeyXXQDPIOOECYUEZ-UHFFFAOYSA-N
XLogP1.11
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetic acid (CID 119178001) is 2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)CC1.
What is the InChIKey of 2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is XXQDPIOOECYUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O4/c15-14(16,17)8-19-7-10(6-11(19)20)13(23)18-3-1-9(2-4-18)5-12(21)22/h9-10H,1-8H2,(H,21,22).
What are the key properties of 2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetic acid?
2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 336.31 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 119178001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).