2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C12H19NO5 — CID 114008911

About 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114008911) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

• Compound Name: 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
• PubChem CID: 114008911
• Molecular Formula: C12H19NO5
• Molecular Weight: 257.29 g/mol
• Exact Mass: 257.13
• IUPAC Name: 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
• SMILES: CC1CC2C(=O)N(C(CO)(CO)CO)C(=O)C2C1
• InChI: InChI=1S/C12H19NO5/c1-7-2-8-9(3-7)11(18)13(10(8)17)12(4-14,5-15)6-16/h7-9,14-16H,2-6H2,1H3
• InChIKey: NFGLPAIERAEYAU-UHFFFAOYSA-N
• XLogP: -1.27
• TPSA: 98.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	257.29
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?

The IUPAC name of 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114008911) is 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

What is the SMILES notation for 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?

The canonical SMILES for 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CC1CC2C(=O)N(C(CO)(CO)CO)C(=O)C2C1.

What is the InChIKey of 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?

The InChIKey is NFGLPAIERAEYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-7-2-8-9(3-7)11(18)13(10(8)17)12(4-14,5-15)6-16/h7-9,14-16H,2-6H2,1H3.

What are the key properties of 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?

2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 257.29 g/mol, XLogP of -1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114008911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).