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

C12H17NO4 — CID 103979356

IUPAC2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)N1C(=O)C2CCCC2C1=O
InChIInChI=1S/C12H17NO4/c1-3-12(2,11(16)17)13-9(14)7-5-4-6-8(7)10(13)15/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyVDATZFVKZIRWSM-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.02
Rot. Bonds3

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

2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoic acid (PubChem CID 103979356) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoic acid
PubChem CID103979356
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)N1C(=O)C2CCCC2C1=O
InChIInChI=1S/C12H17NO4/c1-3-12(2,11(16)17)13-9(14)7-5-4-6-8(7)10(13)15/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyVDATZFVKZIRWSM-UHFFFAOYSA-N
XLogP1.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.02
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-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-(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-(1,3-Dioxo-2-azaspiro[4.4]nonan-2-yl)-2-methylpentanoic acid
CID 43645099
2-(1,3-Dioxo-2-azaspiro[4.4]nonan-2-yl)-2-methylpropanoic acid
CID 61263949
1-(3-Methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)cyclopentane-1-carboxylic acid
CID 61290831
1-(3-Methyl-2,5-dioxopyrrolidin-1-yl)cyclopentane-1-carboxylic acid
CID 61291210
2-Cyclopropyl-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)propanoic acid
CID 64669088
2-(1,3-Dioxo-2-azaspiro[4.4]nonan-2-yl)-2-methylbutanoic acid
CID 79792587
2-(1,3-Dioxo-2-azaspiro[4.4]nonan-2-yl)-2-ethylbutanoic acid
CID 79807030
1-(3,4-Dimethyl-2,5-dioxopyrrolidin-1-yl)cyclopentane-1-carboxylic acid
CID 103499604
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-methylpentanoic acid
CID 103979227

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoic acid?
The IUPAC name of 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoic acid (CID 103979356) is 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoic acid.
What is the SMILES notation for 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoic acid?
The canonical SMILES for 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoic acid is CCC(C)(C(=O)O)N1C(=O)C2CCCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoic acid?
The InChIKey is VDATZFVKZIRWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-12(2,11(16)17)13-9(14)7-5-4-6-8(7)10(13)15/h7-8H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoic acid?
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-2-methylbutanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.02, 3 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)-2-methylbutanoic acid is sourced from PubChem (CID 103979356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).