3,3,3-trifluoro-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanoic acid

C11H17F3N2O4 — CID 103263018

IUPAC3,3,3-trifluoro-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanoic acid
SMILESO=C(O)C(CNCCC(=O)N1CCOCC1)C(F)(F)F
InChIInChI=1S/C11H17F3N2O4/c12-11(13,14)8(10(18)19)7-15-2-1-9(17)16-3-5-20-6-4-16/h8,15H,1-7H2,(H,18,19)
InChIKeyWCUJVTRRWMJMAK-UHFFFAOYSA-N
MW298.26 g/mol
LogP0.09
Rot. Bonds6

About 3,3,3-trifluoro-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanoic acid (PubChem CID 103263018) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanoic acid
PubChem CID103263018
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name3,3,3-trifluoro-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanoic acid
SMILESO=C(O)C(CNCCC(=O)N1CCOCC1)C(F)(F)F
InChIInChI=1S/C11H17F3N2O4/c12-11(13,14)8(10(18)19)7-15-2-1-9(17)16-3-5-20-6-4-16/h8,15H,1-7H2,(H,18,19)
InChIKeyWCUJVTRRWMJMAK-UHFFFAOYSA-N
XLogP0.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanoic acid (CID 103263018) is 3,3,3-trifluoro-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanoic acid is O=C(O)C(CNCCC(=O)N1CCOCC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanoic acid?
The InChIKey is WCUJVTRRWMJMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c12-11(13,14)8(10(18)19)7-15-2-1-9(17)16-3-5-20-6-4-16/h8,15H,1-7H2,(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanoic acid has a molecular weight of 298.26 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]propanoic acid is sourced from PubChem (CID 103263018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).