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

C12H14F3NO4 — CID 114391635

IUPAC3,3,3-trifluoro-2-methyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid
SMILESCC1CC2C(=O)N(C(C)(C(=O)O)C(F)(F)F)C(=O)C2C1
InChIInChI=1S/C12H14F3NO4/c1-5-3-6-7(4-5)9(18)16(8(6)17)11(2,10(19)20)12(13,14)15/h5-7H,3-4H2,1-2H3,(H,19,20)
InChIKeyBAZHXWUWGBZOGD-UHFFFAOYSA-N
MW293.24 g/mol
LogP1.42
Rot. Bonds2

About 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

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 (PubChem CID 114391635) has the molecular formula C12H14F3NO4 and a molecular weight of 293.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid
PubChem CID114391635
Molecular FormulaC12H14F3NO4
Molecular Weight293.24 g/mol
Exact Mass293.09
IUPAC Name3,3,3-trifluoro-2-methyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid
SMILESCC1CC2C(=O)N(C(C)(C(=O)O)C(F)(F)F)C(=O)C2C1
InChIInChI=1S/C12H14F3NO4/c1-5-3-6-7(4-5)9(18)16(8(6)17)11(2,10(19)20)12(13,14)15/h5-7H,3-4H2,1-2H3,(H,19,20)
InChIKeyBAZHXWUWGBZOGD-UHFFFAOYSA-N
XLogP1.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 51.42
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
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
2-fluoro-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetic acid
CID 114512703
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-fluoroacetic acid
CID 114512793
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)propanoic acid
CID 103979235
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC2C(=O)N(C(C)(C(=O)O)C(F)(F)F)C(=O)C2C1.
What is the InChIKey of 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?
The InChIKey is BAZHXWUWGBZOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4/c1-5-3-6-7(4-5)9(18)16(8(6)17)11(2,10(19)20)12(13,14)15/h5-7H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 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?
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 has a molecular weight of 293.24 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 114391635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).