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

C9H15NO2 — CID 143517527

IUPAC1-(hydroxymethyl)-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCC1C(=O)N2CCCC2C1CO
InChIInChI=1S/C9H15NO2/c1-6-7(5-11)8-3-2-4-10(8)9(6)12/h6-8,11H,2-5H2,1H3
InChIKeyXFXTVTQVTRSOEK-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.24
Rot. Bonds1

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

1-(hydroxymethyl)-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 143517527) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-(hydroxymethyl)-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name1-(hydroxymethyl)-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID143517527
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-(hydroxymethyl)-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCC1C(=O)N2CCCC2C1CO
InChIInChI=1S/C9H15NO2/c1-6-7(5-11)8-3-2-4-10(8)9(6)12/h6-8,11H,2-5H2,1H3
InChIKeyXFXTVTQVTRSOEK-UHFFFAOYSA-N
XLogP0.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(Hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 73028037
(7R,8S)-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 10749410
(1S,8S)-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11040914
6-Fluoro-2-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 176120498
(7S,8R)-8-hydroxy-7-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 10511372
(1R,8S)-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11607952
8-hydroxy-7-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 15341659
8-hydroxy-7-methyl-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 15341660
(7R,7aR)-7a-Hydroxy-7-methylhexahydro-3H-pyrrolizin-3-one
CID 71410179
5-Ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 85682767
7-(deuteriomethyl)-8-hydroxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 134918376
3-(3-hydroxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl)propanal
CID 14433784

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of 1-(hydroxymethyl)-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 143517527) is 1-(hydroxymethyl)-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for 1-(hydroxymethyl)-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for 1-(hydroxymethyl)-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one is CC1C(=O)N2CCCC2C1CO.
What is the InChIKey of 1-(hydroxymethyl)-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is XFXTVTQVTRSOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6-7(5-11)8-3-2-4-10(8)9(6)12/h6-8,11H,2-5H2,1H3.
What are the key properties of 1-(hydroxymethyl)-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
1-(hydroxymethyl)-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 169.22 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 143517527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).