3,3,3-trifluoro-2-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]propanoic acid

C12H19F3N2O3 — CID 80996223

IUPAC3,3,3-trifluoro-2-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]propanoic acid
SMILESO=C(O)C(CN1CCC(N2CCOCC2)C1)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)10(11(18)19)8-16-2-1-9(7-16)17-3-5-20-6-4-17/h9-10H,1-8H2,(H,18,19)
InChIKeyNKCRIJLWISZGGJ-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.66
Rot. Bonds4

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

3,3,3-trifluoro-2-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]propanoic acid (PubChem CID 80996223) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]propanoic acid
PubChem CID80996223
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name3,3,3-trifluoro-2-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]propanoic acid
SMILESO=C(O)C(CN1CCC(N2CCOCC2)C1)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)10(11(18)19)8-16-2-1-9(7-16)17-3-5-20-6-4-17/h9-10H,1-8H2,(H,18,19)
InChIKeyNKCRIJLWISZGGJ-UHFFFAOYSA-N
XLogP0.66
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]propanoic acid (CID 80996223) is 3,3,3-trifluoro-2-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]propanoic acid is O=C(O)C(CN1CCC(N2CCOCC2)C1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]propanoic acid?
The InChIKey is NKCRIJLWISZGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c13-12(14,15)10(11(18)19)8-16-2-1-9(7-16)17-3-5-20-6-4-17/h9-10H,1-8H2,(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]propanoic acid?
3,3,3-trifluoro-2-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]propanoic acid has a molecular weight of 296.29 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 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-ylpyrrolidin-1-yl)methyl]propanoic acid is sourced from PubChem (CID 80996223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).