3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanoic acid

C10H16F3NO3 — CID 81097895

IUPAC3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanoic acid
SMILESCC1(O)CCN(CC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO3/c1-9(17)2-4-14(5-3-9)6-7(8(15)16)10(11,12)13/h7,17H,2-6H2,1H3,(H,15,16)
InChIKeyPGGYEWLSUXOCBP-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.10
Rot. Bonds3

About 3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanoic acid

3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanoic acid (PubChem CID 81097895) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanoic acid
PubChem CID81097895
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanoic acid
SMILESCC1(O)CCN(CC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO3/c1-9(17)2-4-14(5-3-9)6-7(8(15)16)10(11,12)13/h7,17H,2-6H2,1H3,(H,15,16)
InChIKeyPGGYEWLSUXOCBP-UHFFFAOYSA-N
XLogP1.10
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanoic acid (CID 81097895) is 3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanoic acid is CC1(O)CCN(CC(C(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanoic acid?
The InChIKey is PGGYEWLSUXOCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-9(17)2-4-14(5-3-9)6-7(8(15)16)10(11,12)13/h7,17H,2-6H2,1H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanoic acid?
3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]propanoic acid is sourced from PubChem (CID 81097895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).