1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3,4-dicarboxylic acid

C11H15F3N2O5 — CID 115918727

IUPAC1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3,4-dicarboxylic acid
SMILESO=C(CN1CCC(C(=O)O)C(C(=O)O)C1)NCC(F)(F)F
InChIInChI=1S/C11H15F3N2O5/c12-11(13,14)5-15-8(17)4-16-2-1-6(9(18)19)7(3-16)10(20)21/h6-7H,1-5H2,(H,15,17)(H,18,19)(H,20,21)
InChIKeyAEWQHZJWUSGDRI-UHFFFAOYSA-N
MW312.24 g/mol
LogP-0.23
Rot. Bonds5

About 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3,4-dicarboxylic acid

1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3,4-dicarboxylic acid (PubChem CID 115918727) has the molecular formula C11H15F3N2O5 and a molecular weight of 312.24 g/mol. Its IUPAC name is 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3,4-dicarboxylic acid
PubChem CID115918727
Molecular FormulaC11H15F3N2O5
Molecular Weight312.24 g/mol
Exact Mass312.09
IUPAC Name1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3,4-dicarboxylic acid
SMILESO=C(CN1CCC(C(=O)O)C(C(=O)O)C1)NCC(F)(F)F
InChIInChI=1S/C11H15F3N2O5/c12-11(13,14)5-15-8(17)4-16-2-1-6(9(18)19)7(3-16)10(20)21/h6-7H,1-5H2,(H,15,17)(H,18,19)(H,20,21)
InChIKeyAEWQHZJWUSGDRI-UHFFFAOYSA-N
XLogP-0.23
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3,4-dicarboxylic acid?
The IUPAC name of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3,4-dicarboxylic acid (CID 115918727) is 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3,4-dicarboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3,4-dicarboxylic acid is O=C(CN1CCC(C(=O)O)C(C(=O)O)C1)NCC(F)(F)F.
What is the InChIKey of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3,4-dicarboxylic acid?
The InChIKey is AEWQHZJWUSGDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O5/c12-11(13,14)5-15-8(17)4-16-2-1-6(9(18)19)7(3-16)10(20)21/h6-7H,1-5H2,(H,15,17)(H,18,19)(H,20,21).
What are the key properties of 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3,4-dicarboxylic acid?
1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3,4-dicarboxylic acid has a molecular weight of 312.24 g/mol, XLogP of -0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3,4-dicarboxylic acid is sourced from PubChem (CID 115918727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).