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

C12H19NO3 — CID 107861671

IUPAC2-[(2R)-1-hydroxybutan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC[C@H](CO)N1C(=O)C2CC(C)CC2C1=O
InChIInChI=1S/C12H19NO3/c1-3-8(6-14)13-11(15)9-4-7(2)5-10(9)12(13)16/h7-10,14H,3-6H2,1-2H3/t7?,8-,9?,10?/m1/s1
InChIKeyORKVKKJGSJPFEU-FVKBGGDRSA-N
MW225.29 g/mol
LogP0.79
Rot. Bonds3

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

2-[(2R)-1-hydroxybutan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 107861671) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[(2R)-1-hydroxybutan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[(2R)-1-hydroxybutan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID107861671
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-[(2R)-1-hydroxybutan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC[C@H](CO)N1C(=O)C2CC(C)CC2C1=O
InChIInChI=1S/C12H19NO3/c1-3-8(6-14)13-11(15)9-4-7(2)5-10(9)12(13)16/h7-10,14H,3-6H2,1-2H3/t7?,8-,9?,10?/m1/s1
InChIKeyORKVKKJGSJPFEU-FVKBGGDRSA-N
XLogP0.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2R)-1-hydroxybutan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[(2R)-1-hydroxybutan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 107861671) is 2-[(2R)-1-hydroxybutan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[(2R)-1-hydroxybutan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[(2R)-1-hydroxybutan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CC[C@H](CO)N1C(=O)C2CC(C)CC2C1=O.
What is the InChIKey of 2-[(2R)-1-hydroxybutan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is ORKVKKJGSJPFEU-FVKBGGDRSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-8(6-14)13-11(15)9-4-7(2)5-10(9)12(13)16/h7-10,14H,3-6H2,1-2H3/t7?,8-,9?,10?/m1/s1.
What are the key properties of 2-[(2R)-1-hydroxybutan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[(2R)-1-hydroxybutan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 225.29 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-hydroxybutan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 107861671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).