3,3,3-trifluoro-2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]propanoic acid

C9H14F3NO4 — CID 106102549

IUPAC3,3,3-trifluoro-2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]propanoic acid
SMILESO=C(O)C(CNCC1(O)CCOC1)C(F)(F)F
InChIInChI=1S/C9H14F3NO4/c10-9(11,12)6(7(14)15)3-13-4-8(16)1-2-17-5-8/h6,13,16H,1-5H2,(H,14,15)
InChIKeyYKEHJDDEUBPMPL-UHFFFAOYSA-N
MW257.21 g/mol
LogP-0.01
Rot. Bonds5

About 3,3,3-trifluoro-2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]propanoic acid

3,3,3-trifluoro-2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]propanoic acid (PubChem CID 106102549) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]propanoic acid
PubChem CID106102549
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name3,3,3-trifluoro-2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]propanoic acid
SMILESO=C(O)C(CNCC1(O)CCOC1)C(F)(F)F
InChIInChI=1S/C9H14F3NO4/c10-9(11,12)6(7(14)15)3-13-4-8(16)1-2-17-5-8/h6,13,16H,1-5H2,(H,14,15)
InChIKeyYKEHJDDEUBPMPL-UHFFFAOYSA-N
XLogP-0.01
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3,3,3-trifluoro-2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]propanoic acid (CID 106102549) is 3,3,3-trifluoro-2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]propanoic acid is O=C(O)C(CNCC1(O)CCOC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]propanoic acid?
The InChIKey is YKEHJDDEUBPMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c10-9(11,12)6(7(14)15)3-13-4-8(16)1-2-17-5-8/h6,13,16H,1-5H2,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]propanoic acid has a molecular weight of 257.21 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]propanoic acid is sourced from PubChem (CID 106102549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).