(5S,8R)-5-(1-hydroxyethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C9H15NO2 — CID 130891281

IUPAC(5S,8R)-5-(1-hydroxyethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCC(O)[C@@H]1CC[C@@H]2CCC(=O)N21
InChIInChI=1S/C9H15NO2/c1-6(11)8-4-2-7-3-5-9(12)10(7)8/h6-8,11H,2-5H2,1H3/t6?,7-,8+/m1/s1
InChIKeyKUVOQHORKMJZHS-VVXQKDJTSA-N
MW169.22 g/mol
LogP0.52
Rot. Bonds1

About (5S,8R)-5-(1-hydroxyethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(5S,8R)-5-(1-hydroxyethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 130891281) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (5S,8R)-5-(1-hydroxyethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(5S,8R)-5-(1-hydroxyethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID130891281
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(5S,8R)-5-(1-hydroxyethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCC(O)[C@@H]1CC[C@@H]2CCC(=O)N21
InChIInChI=1S/C9H15NO2/c1-6(11)8-4-2-7-3-5-9(12)10(7)8/h6-8,11H,2-5H2,1H3/t6?,7-,8+/m1/s1
InChIKeyKUVOQHORKMJZHS-VVXQKDJTSA-N
XLogP0.52
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 ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S,6S,7S,8S)-5-[(1S)-1,2-dihydroxyethyl]-6,7-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 44424517
(1R,8S)-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 402681
hydroxyhexahydro-3H-pyrrolizin-3-one
CID 13994056
(5R,6R,7S,8R)-6,7-dihydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 24851479
(1S,5R,6R,7R,8R)-1,6,7-trihydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 134945357
6-Hydroxy-5-(hydroxymethyl)tetrahydro-1h-pyrrolizin-3(2h)-one
CID 139953818
2-hydroxy-dihydro-1H-pyrrolizine-3,5(2H,6H)-dione
CID 13911561
(1R)-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 13994058
(1S)-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 69211100
(8S)-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 83668352
8-(hydroxymethyl)-5-methyl-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 118109150
1-hexyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142636351

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-5-(1-hydroxyethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (5S,8R)-5-(1-hydroxyethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 130891281) is (5S,8R)-5-(1-hydroxyethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (5S,8R)-5-(1-hydroxyethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (5S,8R)-5-(1-hydroxyethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is CC(O)[C@@H]1CC[C@@H]2CCC(=O)N21.
What is the InChIKey of (5S,8R)-5-(1-hydroxyethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is KUVOQHORKMJZHS-VVXQKDJTSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6(11)8-4-2-7-3-5-9(12)10(7)8/h6-8,11H,2-5H2,1H3/t6?,7-,8+/m1/s1.
What are the key properties of (5S,8R)-5-(1-hydroxyethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(5S,8R)-5-(1-hydroxyethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 169.22 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-5-(1-hydroxyethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 130891281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).