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

C12H17F3N2O4 — CID 61006964

IUPAC3-[ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O4/c1-2-16(4-3-10(19)20)11(21)8-5-9(18)17(6-8)7-12(13,14)15/h8H,2-7H2,1H3,(H,19,20)
InChIKeyWVBVTCQBTQNEBS-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.72
Rot. Bonds6

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

3-[ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 61006964) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 3-[ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID61006964
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name3-[ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O4/c1-2-16(4-3-10(19)20)11(21)8-5-9(18)17(6-8)7-12(13,14)15/h8H,2-7H2,1H3,(H,19,20)
InChIKeyWVBVTCQBTQNEBS-UHFFFAOYSA-N
XLogP0.72
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid (CID 61006964) is 3-[ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of 3-[ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is WVBVTCQBTQNEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-2-16(4-3-10(19)20)11(21)8-5-9(18)17(6-8)7-12(13,14)15/h8H,2-7H2,1H3,(H,19,20).
What are the key properties of 3-[ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
3-[ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 310.27 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 61006964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).