2-[1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidin-3-yl]-2-methylpropanoic acid

C13H21F3N2O3 — CID 83199409

IUPAC2-[1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(C(=O)C(C)(N)C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-11(2,10(20)21)8-5-4-6-18(7-8)9(19)12(3,17)13(14,15)16/h8H,4-7,17H2,1-3H3,(H,20,21)
InChIKeyHYCLZTGJTNQZEZ-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.62
Rot. Bonds3

About 2-[1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidin-3-yl]-2-methylpropanoic acid

2-[1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 83199409) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 2-[1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidin-3-yl]-2-methylpropanoic acid
PubChem CID83199409
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name2-[1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(C(=O)C(C)(N)C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-11(2,10(20)21)8-5-4-6-18(7-8)9(19)12(3,17)13(14,15)16/h8H,4-7,17H2,1-3H3,(H,20,21)
InChIKeyHYCLZTGJTNQZEZ-UHFFFAOYSA-N
XLogP1.62
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidin-3-yl]-2-methylpropanoic acid (CID 83199409) is 2-[1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidin-3-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCCN(C(=O)C(C)(N)C(F)(F)F)C1.
What is the InChIKey of 2-[1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is HYCLZTGJTNQZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-11(2,10(20)21)8-5-4-6-18(7-8)9(19)12(3,17)13(14,15)16/h8H,4-7,17H2,1-3H3,(H,20,21).
What are the key properties of 2-[1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidin-3-yl]-2-methylpropanoic acid?
2-[1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 310.32 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 83199409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).