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

C9H13NO2 — CID 10997419

IUPAC(1R,7S,8S)-7-ethenyl-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC=C[C@@H]1CCN2C(=O)C[C@@H](O)[C@H]12
InChIInChI=1S/C9H13NO2/c1-2-6-3-4-10-8(12)5-7(11)9(6)10/h2,6-7,9,11H,1,3-5H2/t6-,7-,9+/m1/s1
InChIKeyNJLZDZCVCCSWKE-BHNWBGBOSA-N
MW167.21 g/mol
LogP0.15
Rot. Bonds1

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

(1R,7S,8S)-7-ethenyl-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 10997419) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (1R,7S,8S)-7-ethenyl-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(1R,7S,8S)-7-ethenyl-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID10997419
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(1R,7S,8S)-7-ethenyl-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC=C[C@@H]1CCN2C(=O)C[C@@H](O)[C@H]12
InChIInChI=1S/C9H13NO2/c1-2-6-3-4-10-8(12)5-7(11)9(6)10/h2,6-7,9,11H,1,3-5H2/t6-,7-,9+/m1/s1
InChIKeyNJLZDZCVCCSWKE-BHNWBGBOSA-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

(8S)-1-hydroxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 134855970
(1S,2R)-1-hydroxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 135036655
(3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 135040435
(1R,8S)-1-hydroxy-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 135040756
(1R,2S,8S)-1-hydroxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 10329490
(6R,7S,8S)-7-ethenyl-6-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11788504
1-Hydroxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 14191081
(1R,2R,7aS)-1-Hydroxy-2-methylhexahydro-3H-pyrrolizin-3-one
CID 15704323
(1S,7R,8S)-1-hydroxy-7-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 44513060
(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

Frequently Asked Questions

What is the IUPAC name of (1R,7S,8S)-7-ethenyl-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (1R,7S,8S)-7-ethenyl-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 10997419) is (1R,7S,8S)-7-ethenyl-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (1R,7S,8S)-7-ethenyl-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (1R,7S,8S)-7-ethenyl-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one is C=C[C@@H]1CCN2C(=O)C[C@@H](O)[C@H]12.
What is the InChIKey of (1R,7S,8S)-7-ethenyl-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is NJLZDZCVCCSWKE-BHNWBGBOSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-6-3-4-10-8(12)5-7(11)9(6)10/h2,6-7,9,11H,1,3-5H2/t6-,7-,9+/m1/s1.
What are the key properties of (1R,7S,8S)-7-ethenyl-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(1R,7S,8S)-7-ethenyl-1-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 (1R,7S,8S)-7-ethenyl-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 10997419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).