2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid

C13H16F3NO4 — CID 114512362

IUPAC2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCC1CC2C(=O)N(C(C)(C(=O)O)C(F)(F)F)C(=O)C2C1
InChIInChI=1S/C13H16F3NO4/c1-3-6-4-7-8(5-6)10(19)17(9(7)18)12(2,11(20)21)13(14,15)16/h6-8H,3-5H2,1-2H3,(H,20,21)
InChIKeyLNOATVKHCFAZLJ-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.81
Rot. Bonds3

About 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid

2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 114512362) has the molecular formula C13H16F3NO4 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID114512362
Molecular FormulaC13H16F3NO4
Molecular Weight307.27 g/mol
Exact Mass307.10
IUPAC Name2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCC1CC2C(=O)N(C(C)(C(=O)O)C(F)(F)F)C(=O)C2C1
InChIInChI=1S/C13H16F3NO4/c1-3-6-4-7-8(5-6)10(19)17(9(7)18)12(2,11(20)21)13(14,15)16/h6-8H,3-5H2,1-2H3,(H,20,21)
InChIKeyLNOATVKHCFAZLJ-UHFFFAOYSA-N
XLogP1.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-Dioxo-2-azaspiro[4.4]nonan-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79792174
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid
CID 113361213
3,3,3-trifluoro-2-methyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid
CID 114391635
2-fluoro-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetic acid
CID 114512703
2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid
CID 114512862
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-methylpentanoic acid
CID 103979262
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-methylpropanoic acid
CID 103979276
2-cyclopropyl-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid
CID 103979329
1-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)cyclopropane-1-carboxylic acid
CID 103979341
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoic acid
CID 103979356
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-ethylbutanoic acid
CID 113361214
3-methyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanoic acid
CID 113578783

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid (CID 114512362) is 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid is CCC1CC2C(=O)N(C(C)(C(=O)O)C(F)(F)F)C(=O)C2C1.
What is the InChIKey of 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is LNOATVKHCFAZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4/c1-3-6-4-7-8(5-6)10(19)17(9(7)18)12(2,11(20)21)13(14,15)16/h6-8H,3-5H2,1-2H3,(H,20,21).
What are the key properties of 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 307.27 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 114512362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).