3-[methyl-[1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]propanoic acid

C12H19F3N2O3 — CID 119362850

IUPAC3-[methyl-[1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C1CCCN(CC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c1-16(6-4-10(18)19)11(20)9-3-2-5-17(7-9)8-12(13,14)15/h9H,2-8H2,1H3,(H,18,19)
InChIKeyWYCQAMWEGKFJRU-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.19
Rot. Bonds5

About 3-[methyl-[1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]propanoic acid

3-[methyl-[1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 119362850) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-[methyl-[1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID119362850
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name3-[methyl-[1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C1CCCN(CC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c1-16(6-4-10(18)19)11(20)9-3-2-5-17(7-9)8-12(13,14)15/h9H,2-8H2,1H3,(H,18,19)
InChIKeyWYCQAMWEGKFJRU-UHFFFAOYSA-N
XLogP1.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]propanoic acid (CID 119362850) is 3-[methyl-[1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)C1CCCN(CC(F)(F)F)C1.
What is the InChIKey of 3-[methyl-[1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is WYCQAMWEGKFJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-16(6-4-10(18)19)11(20)9-3-2-5-17(7-9)8-12(13,14)15/h9H,2-8H2,1H3,(H,18,19).
What are the key properties of 3-[methyl-[1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]propanoic acid?
3-[methyl-[1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 296.29 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119362850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).