7,8-dihydroxy-7-methyl-1,2,5,6-tetrahydropyrrolizin-3-one

C8H13NO3 — CID 102052250

IUPAC7,8-dihydroxy-7-methyl-1,2,5,6-tetrahydropyrrolizin-3-one
SMILESCC1(O)CCN2C(=O)CCC21O
InChIInChI=1S/C8H13NO3/c1-7(11)4-5-9-6(10)2-3-8(7,9)12/h11-12H,2-5H2,1H3
InChIKeyGQTSXMGWCULVIB-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.55
Rot. Bonds

About 7,8-dihydroxy-7-methyl-1,2,5,6-tetrahydropyrrolizin-3-one

7,8-dihydroxy-7-methyl-1,2,5,6-tetrahydropyrrolizin-3-one (PubChem CID 102052250) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 7,8-dihydroxy-7-methyl-1,2,5,6-tetrahydropyrrolizin-3-one.

Molecular Properties

Compound Name7,8-dihydroxy-7-methyl-1,2,5,6-tetrahydropyrrolizin-3-one
PubChem CID102052250
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name7,8-dihydroxy-7-methyl-1,2,5,6-tetrahydropyrrolizin-3-one
SMILESCC1(O)CCN2C(=O)CCC21O
InChIInChI=1S/C8H13NO3/c1-7(11)4-5-9-6(10)2-3-8(7,9)12/h11-12H,2-5H2,1H3
InChIKeyGQTSXMGWCULVIB-UHFFFAOYSA-N
XLogP-0.55
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-(3-hydroxyoxetan-3-yl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 167241280
7-Hydroxy-7-methyl-8-propan-2-yloxy-1,2,5,6-tetrahydropyrrolizin-3-one
CID 102052251
8-Ethoxy-7-hydroxy-7-methyl-1,2,5,6-tetrahydropyrrolizin-3-one
CID 102052252
(7S,8S)-7-hydroxy-7-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one
CID 102052256
(7S,8R)-7-hydroxy-7-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one
CID 102052257
1-hydroxy-1-(hydroxymethyl)-5,6,7,8-tetrahydro-2H-pyrrolizin-3-one
CID 130490727
(6R,7S,8S)-6,7-dihydroxy-7-methyl-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one
CID 130961806
(7AS)-6-hydroxy-7a-(hydroxymethyl)-6-methylhexahydro-3H-pyrrolizin-3-one
CID 172908139

Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-7-methyl-1,2,5,6-tetrahydropyrrolizin-3-one?
The IUPAC name of 7,8-dihydroxy-7-methyl-1,2,5,6-tetrahydropyrrolizin-3-one (CID 102052250) is 7,8-dihydroxy-7-methyl-1,2,5,6-tetrahydropyrrolizin-3-one.
What is the SMILES notation for 7,8-dihydroxy-7-methyl-1,2,5,6-tetrahydropyrrolizin-3-one?
The canonical SMILES for 7,8-dihydroxy-7-methyl-1,2,5,6-tetrahydropyrrolizin-3-one is CC1(O)CCN2C(=O)CCC21O.
What is the InChIKey of 7,8-dihydroxy-7-methyl-1,2,5,6-tetrahydropyrrolizin-3-one?
The InChIKey is GQTSXMGWCULVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-7(11)4-5-9-6(10)2-3-8(7,9)12/h11-12H,2-5H2,1H3.
What are the key properties of 7,8-dihydroxy-7-methyl-1,2,5,6-tetrahydropyrrolizin-3-one?
7,8-dihydroxy-7-methyl-1,2,5,6-tetrahydropyrrolizin-3-one has a molecular weight of 171.20 g/mol, XLogP of -0.55, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-7-methyl-1,2,5,6-tetrahydropyrrolizin-3-one is sourced from PubChem (CID 102052250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).