(3S)-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid

C13H17F3N2O4 — CID 119137281

IUPAC(3S)-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)C1
InChIInChI=1S/C13H17F3N2O4/c14-13(15,16)7-18-6-9(4-10(18)19)11(20)17-3-1-2-8(5-17)12(21)22/h8-9H,1-7H2,(H,21,22)/t8-,9?/m0/s1
InChIKeyZFYRLJRSRTXMAD-IENPIDJESA-N
MW322.28 g/mol
LogP0.72
Rot. Bonds3

About (3S)-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid (PubChem CID 119137281) has the molecular formula C13H17F3N2O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is (3S)-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
PubChem CID119137281
Molecular FormulaC13H17F3N2O4
Molecular Weight322.28 g/mol
Exact Mass322.11
IUPAC Name(3S)-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)C1
InChIInChI=1S/C13H17F3N2O4/c14-13(15,16)7-18-6-9(4-10(18)19)11(20)17-3-1-2-8(5-17)12(21)22/h8-9H,1-7H2,(H,21,22)/t8-,9?/m0/s1
InChIKeyZFYRLJRSRTXMAD-IENPIDJESA-N
XLogP0.72
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid (CID 119137281) is (3S)-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)C1.
What is the InChIKey of (3S)-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is ZFYRLJRSRTXMAD-IENPIDJESA-N. The full InChI is InChI=1S/C13H17F3N2O4/c14-13(15,16)7-18-6-9(4-10(18)19)11(20)17-3-1-2-8(5-17)12(21)22/h8-9H,1-7H2,(H,21,22)/t8-,9?/m0/s1.
What are the key properties of (3S)-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 322.28 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119137281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).