2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]azetidin-3-yl]acetic acid

C12H15F3N2O4 — CID 64604156

IUPAC2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)C1
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)6-17-5-8(2-9(17)18)11(21)16-3-7(4-16)1-10(19)20/h7-8H,1-6H2,(H,19,20)
InChIKeyBYWWZXUTAVUQJN-UHFFFAOYSA-N
MW308.26 g/mol
LogP0.33
Rot. Bonds4

About 2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]azetidin-3-yl]acetic acid

2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]azetidin-3-yl]acetic acid (PubChem CID 64604156) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is 2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]azetidin-3-yl]acetic acid
PubChem CID64604156
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)C1
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)6-17-5-8(2-9(17)18)11(21)16-3-7(4-16)1-10(19)20/h7-8H,1-6H2,(H,19,20)
InChIKeyBYWWZXUTAVUQJN-UHFFFAOYSA-N
XLogP0.33
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]azetidin-3-yl]acetic acid (CID 64604156) is 2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]azetidin-3-yl]acetic acid is O=C(O)CC1CN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)C1.
What is the InChIKey of 2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]azetidin-3-yl]acetic acid?
The InChIKey is BYWWZXUTAVUQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c13-12(14,15)6-17-5-8(2-9(17)18)11(21)16-3-7(4-16)1-10(19)20/h7-8H,1-6H2,(H,19,20).
What are the key properties of 2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]azetidin-3-yl]acetic acid?
2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]azetidin-3-yl]acetic acid has a molecular weight of 308.26 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64604156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).