(8S)-6-hydroxy-8-(hydroxymethyl)-6-methyl-1,2,5,7-tetrahydropyrrolizin-3-one

C9H15NO3 — CID 172908139

IUPAC(8S)-6-hydroxy-8-(hydroxymethyl)-6-methyl-1,2,5,7-tetrahydropyrrolizin-3-one
SMILESCC1(O)CN2C(=O)CC[C@@]2(CO)C1
InChIInChI=1S/C9H15NO3/c1-8(13)4-9(6-11)3-2-7(12)10(9)5-8/h11,13H,2-6H2,1H3/t8?,9-/m0/s1
InChIKeyCRFNNCAVXXRARO-GKAPJAKFSA-N
MW185.22 g/mol
LogP-0.51
Rot. Bonds1

About (8S)-6-hydroxy-8-(hydroxymethyl)-6-methyl-1,2,5,7-tetrahydropyrrolizin-3-one

(8S)-6-hydroxy-8-(hydroxymethyl)-6-methyl-1,2,5,7-tetrahydropyrrolizin-3-one (PubChem CID 172908139) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (8S)-6-hydroxy-8-(hydroxymethyl)-6-methyl-1,2,5,7-tetrahydropyrrolizin-3-one.

Molecular Properties

Compound Name(8S)-6-hydroxy-8-(hydroxymethyl)-6-methyl-1,2,5,7-tetrahydropyrrolizin-3-one
PubChem CID172908139
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(8S)-6-hydroxy-8-(hydroxymethyl)-6-methyl-1,2,5,7-tetrahydropyrrolizin-3-one
SMILESCC1(O)CN2C(=O)CC[C@@]2(CO)C1
InChIInChI=1S/C9H15NO3/c1-8(13)4-9(6-11)3-2-7(12)10(9)5-8/h11,13H,2-6H2,1H3/t8?,9-/m0/s1
InChIKeyCRFNNCAVXXRARO-GKAPJAKFSA-N
XLogP-0.51
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8S)-6-hydroxy-8-(hydroxymethyl)-6-methyl-1,2,5,7-tetrahydropyrrolizin-3-one?
The IUPAC name of (8S)-6-hydroxy-8-(hydroxymethyl)-6-methyl-1,2,5,7-tetrahydropyrrolizin-3-one (CID 172908139) is (8S)-6-hydroxy-8-(hydroxymethyl)-6-methyl-1,2,5,7-tetrahydropyrrolizin-3-one.
What is the SMILES notation for (8S)-6-hydroxy-8-(hydroxymethyl)-6-methyl-1,2,5,7-tetrahydropyrrolizin-3-one?
The canonical SMILES for (8S)-6-hydroxy-8-(hydroxymethyl)-6-methyl-1,2,5,7-tetrahydropyrrolizin-3-one is CC1(O)CN2C(=O)CC[C@@]2(CO)C1.
What is the InChIKey of (8S)-6-hydroxy-8-(hydroxymethyl)-6-methyl-1,2,5,7-tetrahydropyrrolizin-3-one?
The InChIKey is CRFNNCAVXXRARO-GKAPJAKFSA-N. The full InChI is InChI=1S/C9H15NO3/c1-8(13)4-9(6-11)3-2-7(12)10(9)5-8/h11,13H,2-6H2,1H3/t8?,9-/m0/s1.
What are the key properties of (8S)-6-hydroxy-8-(hydroxymethyl)-6-methyl-1,2,5,7-tetrahydropyrrolizin-3-one?
(8S)-6-hydroxy-8-(hydroxymethyl)-6-methyl-1,2,5,7-tetrahydropyrrolizin-3-one has a molecular weight of 185.22 g/mol, XLogP of -0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-6-hydroxy-8-(hydroxymethyl)-6-methyl-1,2,5,7-tetrahydropyrrolizin-3-one is sourced from PubChem (CID 172908139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).