2-[(1-ethylpiperidin-3-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C12H20F3N3O3 — CID 79263948

IUPAC2-[(1-ethylpiperidin-3-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCN1CCCC(NC(=O)N(CC(=O)O)CC(F)(F)F)C1
InChIInChI=1S/C12H20F3N3O3/c1-2-17-5-3-4-9(6-17)16-11(21)18(7-10(19)20)8-12(13,14)15/h9H,2-8H2,1H3,(H,16,21)(H,19,20)
InChIKeyJKQCWSNAWZKCJF-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.13
Rot. Bonds5

About 2-[(1-ethylpiperidin-3-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(1-ethylpiperidin-3-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79263948) has the molecular formula C12H20F3N3O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-[(1-ethylpiperidin-3-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-ethylpiperidin-3-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79263948
Molecular FormulaC12H20F3N3O3
Molecular Weight311.30 g/mol
Exact Mass311.15
IUPAC Name2-[(1-ethylpiperidin-3-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCN1CCCC(NC(=O)N(CC(=O)O)CC(F)(F)F)C1
InChIInChI=1S/C12H20F3N3O3/c1-2-17-5-3-4-9(6-17)16-11(21)18(7-10(19)20)8-12(13,14)15/h9H,2-8H2,1H3,(H,16,21)(H,19,20)
InChIKeyJKQCWSNAWZKCJF-UHFFFAOYSA-N
XLogP1.13
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpiperidin-3-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(1-ethylpiperidin-3-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79263948) is 2-[(1-ethylpiperidin-3-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-ethylpiperidin-3-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(1-ethylpiperidin-3-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is CCN1CCCC(NC(=O)N(CC(=O)O)CC(F)(F)F)C1.
What is the InChIKey of 2-[(1-ethylpiperidin-3-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is JKQCWSNAWZKCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O3/c1-2-17-5-3-4-9(6-17)16-11(21)18(7-10(19)20)8-12(13,14)15/h9H,2-8H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 2-[(1-ethylpiperidin-3-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(1-ethylpiperidin-3-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 311.30 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpiperidin-3-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79263948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).