3-methyl-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid

C13H21F3N2O3 — CID 62965559

IUPAC3-methyl-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-9(5-12(20)21)4-11(19)17-6-10-2-3-18(7-10)8-13(14,15)16/h9-10H,2-8H2,1H3,(H,17,19)(H,20,21)
InChIKeyFFQMSVLXYXSKBS-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.49
Rot. Bonds7

About 3-methyl-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid

3-methyl-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid (PubChem CID 62965559) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 3-methyl-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid
PubChem CID62965559
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name3-methyl-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-9(5-12(20)21)4-11(19)17-6-10-2-3-18(7-10)8-13(14,15)16/h9-10H,2-8H2,1H3,(H,17,19)(H,20,21)
InChIKeyFFQMSVLXYXSKBS-UHFFFAOYSA-N
XLogP1.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid?
The IUPAC name of 3-methyl-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid (CID 62965559) is 3-methyl-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid.
What is the SMILES notation for 3-methyl-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid?
The canonical SMILES for 3-methyl-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid is CC(CC(=O)O)CC(=O)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 3-methyl-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid?
The InChIKey is FFQMSVLXYXSKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-9(5-12(20)21)4-11(19)17-6-10-2-3-18(7-10)8-13(14,15)16/h9-10H,2-8H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 3-methyl-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid?
3-methyl-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid has a molecular weight of 310.32 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid is sourced from PubChem (CID 62965559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).