3,3,3-trifluoro-2-methyl-2-[(4-propylpiperidine-4-carbonyl)amino]propanoic acid

C13H21F3N2O3 — CID 79790896

IUPAC3,3,3-trifluoro-2-methyl-2-[(4-propylpiperidine-4-carbonyl)amino]propanoic acid
SMILESCCCC1(C(=O)NC(C)(C(=O)O)C(F)(F)F)CCNCC1
InChIInChI=1S/C13H21F3N2O3/c1-3-4-12(5-7-17-8-6-12)9(19)18-11(2,10(20)21)13(14,15)16/h17H,3-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyCAIAIKVWYQSTPR-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.68
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-[(4-propylpiperidine-4-carbonyl)amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(4-propylpiperidine-4-carbonyl)amino]propanoic acid (PubChem CID 79790896) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(4-propylpiperidine-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(4-propylpiperidine-4-carbonyl)amino]propanoic acid
PubChem CID79790896
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(4-propylpiperidine-4-carbonyl)amino]propanoic acid
SMILESCCCC1(C(=O)NC(C)(C(=O)O)C(F)(F)F)CCNCC1
InChIInChI=1S/C13H21F3N2O3/c1-3-4-12(5-7-17-8-6-12)9(19)18-11(2,10(20)21)13(14,15)16/h17H,3-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyCAIAIKVWYQSTPR-UHFFFAOYSA-N
XLogP1.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(4-propylpiperidine-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(4-propylpiperidine-4-carbonyl)amino]propanoic acid (CID 79790896) is 3,3,3-trifluoro-2-methyl-2-[(4-propylpiperidine-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(4-propylpiperidine-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(4-propylpiperidine-4-carbonyl)amino]propanoic acid is CCCC1(C(=O)NC(C)(C(=O)O)C(F)(F)F)CCNCC1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(4-propylpiperidine-4-carbonyl)amino]propanoic acid?
The InChIKey is CAIAIKVWYQSTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-3-4-12(5-7-17-8-6-12)9(19)18-11(2,10(20)21)13(14,15)16/h17H,3-8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(4-propylpiperidine-4-carbonyl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(4-propylpiperidine-4-carbonyl)amino]propanoic acid has a molecular weight of 310.32 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(4-propylpiperidine-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 79790896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).