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

C15H17NO — CID 100983279

IUPAC(1S,2S,8S)-1-ethenyl-2-phenyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC=C[C@H]1[C@@H](c2ccccc2)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C15H17NO/c1-2-12-13-9-6-10-16(13)15(17)14(12)11-7-4-3-5-8-11/h2-5,7-8,12-14H,1,6,9-10H2/t12-,13+,14-/m1/s1
InChIKeyQCANIYUIRMJQJX-HZSPNIEDSA-N
MW227.31 g/mol
LogP2.58
Rot. Bonds2

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

(1S,2S,8S)-1-ethenyl-2-phenyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 100983279) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is (1S,2S,8S)-1-ethenyl-2-phenyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(1S,2S,8S)-1-ethenyl-2-phenyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID100983279
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name(1S,2S,8S)-1-ethenyl-2-phenyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESC=C[C@H]1[C@@H](c2ccccc2)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C15H17NO/c1-2-12-13-9-6-10-16(13)15(17)14(12)11-7-4-3-5-8-11/h2-5,7-8,12-14H,1,6,9-10H2/t12-,13+,14-/m1/s1
InChIKeyQCANIYUIRMJQJX-HZSPNIEDSA-N
XLogP2.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S)-1-ethenyl-2-phenyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (1S,2S,8S)-1-ethenyl-2-phenyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 100983279) is (1S,2S,8S)-1-ethenyl-2-phenyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (1S,2S,8S)-1-ethenyl-2-phenyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (1S,2S,8S)-1-ethenyl-2-phenyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one is C=C[C@H]1[C@@H](c2ccccc2)C(=O)N2CCC[C@@H]12.
What is the InChIKey of (1S,2S,8S)-1-ethenyl-2-phenyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is QCANIYUIRMJQJX-HZSPNIEDSA-N. The full InChI is InChI=1S/C15H17NO/c1-2-12-13-9-6-10-16(13)15(17)14(12)11-7-4-3-5-8-11/h2-5,7-8,12-14H,1,6,9-10H2/t12-,13+,14-/m1/s1.
What are the key properties of (1S,2S,8S)-1-ethenyl-2-phenyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(1S,2S,8S)-1-ethenyl-2-phenyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 227.31 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S)-1-ethenyl-2-phenyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 100983279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).