2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C13H19F3N2O3 — CID 79262231

IUPAC2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCN(C(=O)CN(CC(=O)O)CC(F)(F)F)C1=CCCC1
InChIInChI=1S/C13H19F3N2O3/c1-2-18(10-5-3-4-6-10)11(19)7-17(8-12(20)21)9-13(14,15)16/h5H,2-4,6-9H2,1H3,(H,20,21)
InChIKeySGFCFBANHULGGE-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.85
Rot. Bonds7

About 2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79262231) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79262231
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCN(C(=O)CN(CC(=O)O)CC(F)(F)F)C1=CCCC1
InChIInChI=1S/C13H19F3N2O3/c1-2-18(10-5-3-4-6-10)11(19)7-17(8-12(20)21)9-13(14,15)16/h5H,2-4,6-9H2,1H3,(H,20,21)
InChIKeySGFCFBANHULGGE-UHFFFAOYSA-N
XLogP1.85
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79262231) is 2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CCN(C(=O)CN(CC(=O)O)CC(F)(F)F)C1=CCCC1.
What is the InChIKey of 2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is SGFCFBANHULGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c1-2-18(10-5-3-4-6-10)11(19)7-17(8-12(20)21)9-13(14,15)16/h5H,2-4,6-9H2,1H3,(H,20,21).
What are the key properties of 2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 308.30 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79262231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).