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

C12H19F3N2O3 — CID 60856468

IUPAC5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid
SMILESO=C(O)CCCC(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)8-17-5-4-9(7-17)6-16-10(18)2-1-3-11(19)20/h9H,1-8H2,(H,16,18)(H,19,20)
InChIKeyAWSXNSYGMVMUKL-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.24
Rot. Bonds7

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

5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid (PubChem CID 60856468) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid
PubChem CID60856468
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid
SMILESO=C(O)CCCC(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)8-17-5-4-9(7-17)6-16-10(18)2-1-3-11(19)20/h9H,1-8H2,(H,16,18)(H,19,20)
InChIKeyAWSXNSYGMVMUKL-UHFFFAOYSA-N
XLogP1.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid?
The IUPAC name of 5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid (CID 60856468) is 5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid.
What is the SMILES notation for 5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid?
The canonical SMILES for 5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid is O=C(O)CCCC(=O)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid?
The InChIKey is AWSXNSYGMVMUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c13-12(14,15)8-17-5-4-9(7-17)6-16-10(18)2-1-3-11(19)20/h9H,1-8H2,(H,16,18)(H,19,20).
What are the key properties of 5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid?
5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid has a molecular weight of 296.29 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pentanoic acid is sourced from PubChem (CID 60856468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).