[(3R)-2-oxooxolan-3-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C16H16N2O5 — CID 2534738

IUPAC[(3R)-2-oxooxolan-3-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)O[C@@H]2CCOC2=O)c2ccccc2c1=O
InChIInChI=1S/C16H16N2O5/c1-9(2)18-14(19)11-6-4-3-5-10(11)13(17-18)16(21)23-12-7-8-22-15(12)20/h3-6,9,12H,7-8H2,1-2H3/t12-/m1/s1
InChIKeyBUALURXPGNMXOV-GFCCVEGCSA-N
MW316.31 g/mol
LogP1.45
Rot. Bonds3

About [(3R)-2-oxooxolan-3-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

[(3R)-2-oxooxolan-3-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 2534738) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is [(3R)-2-oxooxolan-3-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[(3R)-2-oxooxolan-3-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID2534738
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name[(3R)-2-oxooxolan-3-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)O[C@@H]2CCOC2=O)c2ccccc2c1=O
InChIInChI=1S/C16H16N2O5/c1-9(2)18-14(19)11-6-4-3-5-10(11)13(17-18)16(21)23-12-7-8-22-15(12)20/h3-6,9,12H,7-8H2,1-2H3/t12-/m1/s1
InChIKeyBUALURXPGNMXOV-GFCCVEGCSA-N
XLogP1.45
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2-oxooxolan-3-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of [(3R)-2-oxooxolan-3-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 2534738) is [(3R)-2-oxooxolan-3-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for [(3R)-2-oxooxolan-3-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for [(3R)-2-oxooxolan-3-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is CC(C)n1nc(C(=O)O[C@@H]2CCOC2=O)c2ccccc2c1=O.
What is the InChIKey of [(3R)-2-oxooxolan-3-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is BUALURXPGNMXOV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-9(2)18-14(19)11-6-4-3-5-10(11)13(17-18)16(21)23-12-7-8-22-15(12)20/h3-6,9,12H,7-8H2,1-2H3/t12-/m1/s1.
What are the key properties of [(3R)-2-oxooxolan-3-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
[(3R)-2-oxooxolan-3-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxooxolan-3-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 2534738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).