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

C13H18N2O5 — CID 114512718

IUPAC2-acetamido-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid
SMILESCC(=O)NC(CN1C(=O)C2CC(C)CC2C1=O)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-6-3-8-9(4-6)12(18)15(11(8)17)5-10(13(19)20)14-7(2)16/h6,8-10H,3-5H2,1-2H3,(H,14,16)(H,19,20)
InChIKeyNVEVRTJCEYYWPU-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.39
Rot. Bonds4

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

2-acetamido-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid (PubChem CID 114512718) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-acetamido-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid
PubChem CID114512718
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-acetamido-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid
SMILESCC(=O)NC(CN1C(=O)C2CC(C)CC2C1=O)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-6-3-8-9(4-6)12(18)15(11(8)17)5-10(13(19)20)14-7(2)16/h6,8-10H,3-5H2,1-2H3,(H,14,16)(H,19,20)
InChIKeyNVEVRTJCEYYWPU-UHFFFAOYSA-N
XLogP-0.39
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid (CID 114512718) is 2-acetamido-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid is CC(=O)NC(CN1C(=O)C2CC(C)CC2C1=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid?
The InChIKey is NVEVRTJCEYYWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-6-3-8-9(4-6)12(18)15(11(8)17)5-10(13(19)20)14-7(2)16/h6,8-10H,3-5H2,1-2H3,(H,14,16)(H,19,20).
What are the key properties of 2-acetamido-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid?
2-acetamido-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid has a molecular weight of 282.30 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanoic acid is sourced from PubChem (CID 114512718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).