3-[oxan-4-yl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid

C15H21F3N2O5 — CID 126775669

IUPAC3-[oxan-4-yl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)C1CC(=O)N(CC(F)(F)F)C1)C1CCOCC1
InChIInChI=1S/C15H21F3N2O5/c16-15(17,18)9-19-8-10(7-12(19)21)14(24)20(4-1-13(22)23)11-2-5-25-6-3-11/h10-11H,1-9H2,(H,22,23)
InChIKeyBRNKKQMLMPSMAY-UHFFFAOYSA-N
MW366.34 g/mol
LogP0.88
Rot. Bonds6

About 3-[oxan-4-yl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid

3-[oxan-4-yl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 126775669) has the molecular formula C15H21F3N2O5 and a molecular weight of 366.34 g/mol. Its IUPAC name is 3-[oxan-4-yl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[oxan-4-yl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID126775669
Molecular FormulaC15H21F3N2O5
Molecular Weight366.34 g/mol
Exact Mass366.14
IUPAC Name3-[oxan-4-yl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)C1CC(=O)N(CC(F)(F)F)C1)C1CCOCC1
InChIInChI=1S/C15H21F3N2O5/c16-15(17,18)9-19-8-10(7-12(19)21)14(24)20(4-1-13(22)23)11-2-5-25-6-3-11/h10-11H,1-9H2,(H,22,23)
InChIKeyBRNKKQMLMPSMAY-UHFFFAOYSA-N
XLogP0.88
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[oxan-4-yl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[oxan-4-yl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid (CID 126775669) is 3-[oxan-4-yl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[oxan-4-yl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[oxan-4-yl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid is O=C(O)CCN(C(=O)C1CC(=O)N(CC(F)(F)F)C1)C1CCOCC1.
What is the InChIKey of 3-[oxan-4-yl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is BRNKKQMLMPSMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O5/c16-15(17,18)9-19-8-10(7-12(19)21)14(24)20(4-1-13(22)23)11-2-5-25-6-3-11/h10-11H,1-9H2,(H,22,23).
What are the key properties of 3-[oxan-4-yl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
3-[oxan-4-yl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 366.34 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[oxan-4-yl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 126775669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).