1,6,7-trihydroxy-1-phenyl-5,6,7,8-tetrahydro-2H-pyrrolizin-3-one

C13H15NO4 — CID 568396

IUPAC1,6,7-trihydroxy-1-phenyl-5,6,7,8-tetrahydro-2H-pyrrolizin-3-one
SMILESO=C1CC(O)(c2ccccc2)C2C(O)C(O)CN12
InChIInChI=1S/C13H15NO4/c15-9-7-14-10(16)6-13(18,12(14)11(9)17)8-4-2-1-3-5-8/h1-5,9,11-12,15,17-18H,6-7H2
InChIKeyRAKCXGYPGOMOJK-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.79
Rot. Bonds1

About 1,6,7-trihydroxy-1-phenyl-5,6,7,8-tetrahydro-2H-pyrrolizin-3-one

1,6,7-trihydroxy-1-phenyl-5,6,7,8-tetrahydro-2H-pyrrolizin-3-one (PubChem CID 568396) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1,6,7-trihydroxy-1-phenyl-5,6,7,8-tetrahydro-2H-pyrrolizin-3-one.

Molecular Properties

Compound Name1,6,7-trihydroxy-1-phenyl-5,6,7,8-tetrahydro-2H-pyrrolizin-3-one
PubChem CID568396
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1,6,7-trihydroxy-1-phenyl-5,6,7,8-tetrahydro-2H-pyrrolizin-3-one
SMILESO=C1CC(O)(c2ccccc2)C2C(O)C(O)CN12
InChIInChI=1S/C13H15NO4/c15-9-7-14-10(16)6-13(18,12(14)11(9)17)8-4-2-1-3-5-8/h1-5,9,11-12,15,17-18H,6-7H2
InChIKeyRAKCXGYPGOMOJK-UHFFFAOYSA-N
XLogP-0.79
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,6,7-trihydroxy-1-phenyl-5,6,7,8-tetrahydro-2H-pyrrolizin-3-one?
The IUPAC name of 1,6,7-trihydroxy-1-phenyl-5,6,7,8-tetrahydro-2H-pyrrolizin-3-one (CID 568396) is 1,6,7-trihydroxy-1-phenyl-5,6,7,8-tetrahydro-2H-pyrrolizin-3-one.
What is the SMILES notation for 1,6,7-trihydroxy-1-phenyl-5,6,7,8-tetrahydro-2H-pyrrolizin-3-one?
The canonical SMILES for 1,6,7-trihydroxy-1-phenyl-5,6,7,8-tetrahydro-2H-pyrrolizin-3-one is O=C1CC(O)(c2ccccc2)C2C(O)C(O)CN12.
What is the InChIKey of 1,6,7-trihydroxy-1-phenyl-5,6,7,8-tetrahydro-2H-pyrrolizin-3-one?
The InChIKey is RAKCXGYPGOMOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-9-7-14-10(16)6-13(18,12(14)11(9)17)8-4-2-1-3-5-8/h1-5,9,11-12,15,17-18H,6-7H2.
What are the key properties of 1,6,7-trihydroxy-1-phenyl-5,6,7,8-tetrahydro-2H-pyrrolizin-3-one?
1,6,7-trihydroxy-1-phenyl-5,6,7,8-tetrahydro-2H-pyrrolizin-3-one has a molecular weight of 249.27 g/mol, XLogP of -0.79, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,7-trihydroxy-1-phenyl-5,6,7,8-tetrahydro-2H-pyrrolizin-3-one is sourced from PubChem (CID 568396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).