4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoic acid

C11H17F3N2O3 — CID 54927102

IUPAC4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)7-16-4-3-8(6-16)5-15-9(17)1-2-10(18)19/h8H,1-7H2,(H,15,17)(H,18,19)
InChIKeyKOLDNUJETKQTOT-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.85
Rot. Bonds6

About 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoic acid

4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoic acid (PubChem CID 54927102) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoic acid
PubChem CID54927102
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)7-16-4-3-8(6-16)5-15-9(17)1-2-10(18)19/h8H,1-7H2,(H,15,17)(H,18,19)
InChIKeyKOLDNUJETKQTOT-UHFFFAOYSA-N
XLogP0.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoic acid?
The IUPAC name of 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoic acid (CID 54927102) is 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoic acid is O=C(O)CCC(=O)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoic acid?
The InChIKey is KOLDNUJETKQTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c12-11(13,14)7-16-4-3-8(6-16)5-15-9(17)1-2-10(18)19/h8H,1-7H2,(H,15,17)(H,18,19).
What are the key properties of 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoic acid?
4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoic acid has a molecular weight of 282.26 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoic acid is sourced from PubChem (CID 54927102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).