lithium 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C13H16LiN — CID 21277768

IUPAClithium 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILES[Li+].[c-]1ccccc1C1CCC2CCCN21
InChIInChI=1S/C13H16N.Li/c1-2-5-11(6-3-1)13-9-8-12-7-4-10-14(12)13;/h1-3,5,12-13H,4,7-10H2;/q-1;+1
InChIKeyFMLSCYZUTZUWQJ-UHFFFAOYSA-N
MW193.22 g/mol
LogP-0.21
Rot. Bonds1

About lithium 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

lithium 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 21277768) has the molecular formula C13H16LiN and a molecular weight of 193.22 g/mol. Its IUPAC name is lithium 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Namelithium 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID21277768
Molecular FormulaC13H16LiN
Molecular Weight193.22 g/mol
Exact Mass193.14
IUPAC Namelithium 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILES[Li+].[c-]1ccccc1C1CCC2CCCN21
InChIInChI=1S/C13H16N.Li/c1-2-5-11(6-3-1)13-9-8-12-7-4-10-14(12)13;/h1-3,5,12-13H,4,7-10H2;/q-1;+1
InChIKeyFMLSCYZUTZUWQJ-UHFFFAOYSA-N
XLogP-0.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of lithium 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 21277768) is lithium 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for lithium 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for lithium 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is [Li+].[c-]1ccccc1C1CCC2CCCN21.
What is the InChIKey of lithium 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is FMLSCYZUTZUWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N.Li/c1-2-5-11(6-3-1)13-9-8-12-7-4-10-14(12)13;/h1-3,5,12-13H,4,7-10H2;/q-1;+1.
What are the key properties of lithium 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
lithium 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 193.22 g/mol, XLogP of -0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 21277768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).