2-[[3-(methylaminomethyl)piperidine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C12H20F3N3O3 — CID 79263703

IUPAC2-[[3-(methylaminomethyl)piperidine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCNCC1CCCN(C(=O)N(CC(=O)O)CC(F)(F)F)C1
InChIInChI=1S/C12H20F3N3O3/c1-16-5-9-3-2-4-17(6-9)11(21)18(7-10(19)20)8-12(13,14)15/h9,16H,2-8H2,1H3,(H,19,20)
InChIKeyGIYCZUQSCBVBSU-UHFFFAOYSA-N
MW311.30 g/mol
LogP0.99
Rot. Bonds5

About 2-[[3-(methylaminomethyl)piperidine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[3-(methylaminomethyl)piperidine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79263703) has the molecular formula C12H20F3N3O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-[[3-(methylaminomethyl)piperidine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(methylaminomethyl)piperidine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79263703
Molecular FormulaC12H20F3N3O3
Molecular Weight311.30 g/mol
Exact Mass311.15
IUPAC Name2-[[3-(methylaminomethyl)piperidine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCNCC1CCCN(C(=O)N(CC(=O)O)CC(F)(F)F)C1
InChIInChI=1S/C12H20F3N3O3/c1-16-5-9-3-2-4-17(6-9)11(21)18(7-10(19)20)8-12(13,14)15/h9,16H,2-8H2,1H3,(H,19,20)
InChIKeyGIYCZUQSCBVBSU-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methylaminomethyl)piperidine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[3-(methylaminomethyl)piperidine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79263703) is 2-[[3-(methylaminomethyl)piperidine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-(methylaminomethyl)piperidine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-(methylaminomethyl)piperidine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CNCC1CCCN(C(=O)N(CC(=O)O)CC(F)(F)F)C1.
What is the InChIKey of 2-[[3-(methylaminomethyl)piperidine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is GIYCZUQSCBVBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O3/c1-16-5-9-3-2-4-17(6-9)11(21)18(7-10(19)20)8-12(13,14)15/h9,16H,2-8H2,1H3,(H,19,20).
What are the key properties of 2-[[3-(methylaminomethyl)piperidine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[3-(methylaminomethyl)piperidine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 311.30 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methylaminomethyl)piperidine-1-carbonyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79263703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).