6-hydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C8H13NO3 — CID 139953818

IUPAC6-hydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1CCC2CC(O)C(CO)N12
InChIInChI=1S/C8H13NO3/c10-4-6-7(11)3-5-1-2-8(12)9(5)6/h5-7,10-11H,1-4H2
InChIKeyKRPPDPBCGHJNJY-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.90
Rot. Bonds1

About 6-hydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

6-hydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 139953818) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 6-hydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name6-hydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID139953818
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name6-hydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1CCC2CC(O)C(CO)N12
InChIInChI=1S/C8H13NO3/c10-4-6-7(11)3-5-1-2-8(12)9(5)6/h5-7,10-11H,1-4H2
InChIKeyKRPPDPBCGHJNJY-UHFFFAOYSA-N
XLogP-0.90
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of 6-hydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 139953818) is 6-hydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for 6-hydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for 6-hydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is O=C1CCC2CC(O)C(CO)N12.
What is the InChIKey of 6-hydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is KRPPDPBCGHJNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c10-4-6-7(11)3-5-1-2-8(12)9(5)6/h5-7,10-11H,1-4H2.
What are the key properties of 6-hydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
6-hydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 171.20 g/mol, XLogP of -0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 139953818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).