4,4,4-trifluoro-3-(3-morpholin-4-ylpyrrolidin-1-yl)butanoic acid

C12H19F3N2O3 — CID 63531477

IUPAC4,4,4-trifluoro-3-(3-morpholin-4-ylpyrrolidin-1-yl)butanoic acid
SMILESO=C(O)CC(N1CCC(N2CCOCC2)C1)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)10(7-11(18)19)17-2-1-9(8-17)16-3-5-20-6-4-16/h9-10H,1-8H2,(H,18,19)
InChIKeyPFIFNCVIVSYENC-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.80
Rot. Bonds4

About 4,4,4-trifluoro-3-(3-morpholin-4-ylpyrrolidin-1-yl)butanoic acid

4,4,4-trifluoro-3-(3-morpholin-4-ylpyrrolidin-1-yl)butanoic acid (PubChem CID 63531477) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(3-morpholin-4-ylpyrrolidin-1-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(3-morpholin-4-ylpyrrolidin-1-yl)butanoic acid
PubChem CID63531477
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name4,4,4-trifluoro-3-(3-morpholin-4-ylpyrrolidin-1-yl)butanoic acid
SMILESO=C(O)CC(N1CCC(N2CCOCC2)C1)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)10(7-11(18)19)17-2-1-9(8-17)16-3-5-20-6-4-16/h9-10H,1-8H2,(H,18,19)
InChIKeyPFIFNCVIVSYENC-UHFFFAOYSA-N
XLogP0.80
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 ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(3-morpholin-4-ylpyrrolidin-1-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(3-morpholin-4-ylpyrrolidin-1-yl)butanoic acid (CID 63531477) is 4,4,4-trifluoro-3-(3-morpholin-4-ylpyrrolidin-1-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(3-morpholin-4-ylpyrrolidin-1-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(3-morpholin-4-ylpyrrolidin-1-yl)butanoic acid is O=C(O)CC(N1CCC(N2CCOCC2)C1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(3-morpholin-4-ylpyrrolidin-1-yl)butanoic acid?
The InChIKey is PFIFNCVIVSYENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c13-12(14,15)10(7-11(18)19)17-2-1-9(8-17)16-3-5-20-6-4-16/h9-10H,1-8H2,(H,18,19).
What are the key properties of 4,4,4-trifluoro-3-(3-morpholin-4-ylpyrrolidin-1-yl)butanoic acid?
4,4,4-trifluoro-3-(3-morpholin-4-ylpyrrolidin-1-yl)butanoic acid has a molecular weight of 296.29 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(3-morpholin-4-ylpyrrolidin-1-yl)butanoic acid is sourced from PubChem (CID 63531477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).