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

C9H13NO2 — CID 131201889

IUPAC(6S,7R,8R)-7-ethenyl-6-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC=C[C@H]1[C@H](O)CN2C(=O)CC[C@H]12
InChIInChI=1S/C9H13NO2/c1-2-6-7-3-4-9(12)10(7)5-8(6)11/h2,6-8,11H,1,3-5H2/t6-,7-,8-/m1/s1
InChIKeyFJJDCYIHTJRXCP-BWZBUEFSSA-N
MW167.21 g/mol
LogP0.15
Rot. Bonds1

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

(6S,7R,8R)-7-ethenyl-6-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 131201889) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (6S,7R,8R)-7-ethenyl-6-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(6S,7R,8R)-7-ethenyl-6-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID131201889
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(6S,7R,8R)-7-ethenyl-6-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC=C[C@H]1[C@H](O)CN2C(=O)CC[C@H]12
InChIInChI=1S/C9H13NO2/c1-2-6-7-3-4-9(12)10(7)5-8(6)11/h2,6-8,11H,1,3-5H2/t6-,7-,8-/m1/s1
InChIKeyFJJDCYIHTJRXCP-BWZBUEFSSA-N
XLogP0.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-Ethyl-6-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 175699874
(1R,7S,8S)-7-ethenyl-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 10997419
(6R,7S,8S)-7-ethenyl-6-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11788504
(1R,6S,7S,8S)-6,7-dihydroxy-1-[(E)-prop-1-enyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 71762936
7-Ethenyl-6-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 73102187
(1R,7R,8S)-7-hydroxy-1-[(E)-prop-1-enyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 73442200
(6R,7S,8S)-6-hydroxy-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 101370513
(6S,8R)-6-[(1S)-1-hydroxyprop-2-enyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 130762465
(6S,8R)-6-[(1R)-1-hydroxyprop-2-enyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 130918415

Frequently Asked Questions

What is the IUPAC name of (6S,7R,8R)-7-ethenyl-6-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (6S,7R,8R)-7-ethenyl-6-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 131201889) is (6S,7R,8R)-7-ethenyl-6-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (6S,7R,8R)-7-ethenyl-6-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (6S,7R,8R)-7-ethenyl-6-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one is C=C[C@H]1[C@H](O)CN2C(=O)CC[C@H]12.
What is the InChIKey of (6S,7R,8R)-7-ethenyl-6-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is FJJDCYIHTJRXCP-BWZBUEFSSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-6-7-3-4-9(12)10(7)5-8(6)11/h2,6-8,11H,1,3-5H2/t6-,7-,8-/m1/s1.
What are the key properties of (6S,7R,8R)-7-ethenyl-6-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(6S,7R,8R)-7-ethenyl-6-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 167.21 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,8R)-7-ethenyl-6-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 131201889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).