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

C15H23NO4 — CID 107472871

IUPAC2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CN1C(=O)C2CCCC2C1=O)C(=O)O
InChIInChI=1S/C15H23NO4/c1-15(2,3)7-9(14(19)20)8-16-12(17)10-5-4-6-11(10)13(16)18/h9-11H,4-8H2,1-3H3,(H,19,20)
InChIKeyGTXWBAKCFNLYMD-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.91
Rot. Bonds4

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

2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4,4-dimethylpentanoic acid (PubChem CID 107472871) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4,4-dimethylpentanoic acid
PubChem CID107472871
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CN1C(=O)C2CCCC2C1=O)C(=O)O
InChIInChI=1S/C15H23NO4/c1-15(2,3)7-9(14(19)20)8-16-12(17)10-5-4-6-11(10)13(16)18/h9-11H,4-8H2,1-3H3,(H,19,20)
InChIKeyGTXWBAKCFNLYMD-UHFFFAOYSA-N
XLogP1.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.91
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-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-4,4-dimethylpentanoic acid
CID 107472887
2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65221705
4,4-dimethyl-2-[[5-(2-methylcyclopentyl)tetrazol-1-yl]methyl]pentanoic acid
CID 107474963
2-[(2R)-2-aminopropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 104931620
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropanamide
CID 106172344
3-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-methylhexanoic acid
CID 103979342
4,4-dimethyl-2-(piperidin-1-ylmethyl)pentanoic acid
CID 107474872
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanoic acid
CID 103979257
2-(3,3,3-trifluoro-2-hydroxypropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 104704511
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanamide
CID 114513836
2-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]pentanoic acid
CID 103551504
6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4,4-dimethylhexanoic acid
CID 65285085

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4,4-dimethylpentanoic acid (CID 107472871) is 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4,4-dimethylpentanoic acid is CC(C)(C)CC(CN1C(=O)C2CCCC2C1=O)C(=O)O.
What is the InChIKey of 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4,4-dimethylpentanoic acid?
The InChIKey is GTXWBAKCFNLYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-15(2,3)7-9(14(19)20)8-16-12(17)10-5-4-6-11(10)13(16)18/h9-11H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4,4-dimethylpentanoic acid?
2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4,4-dimethylpentanoic acid has a molecular weight of 281.35 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107472871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).