[(1S,5S,6R)-3-methoxycarbonyl-5-prop-2-enyl-7-azabicyclo[4.1.0]hept-2-en-7-yl]thallium

C11H14NO2Tl — CID 148892738

IUPAC[(1S,5S,6R)-3-methoxycarbonyl-5-prop-2-enyl-7-azabicyclo[4.1.0]hept-2-en-7-yl]thallium
SMILESC=CC[C@H]1CC(C(=O)OC)=C[C@H]2[C@@H]1N2[Tl]
InChIInChI=1S/C11H14NO2.Tl/c1-3-4-7-5-8(11(13)14-2)6-9-10(7)12-9;/h3,6-7,9-10H,1,4-5H2,2H3;/q-1;+1/t7-,9-,10+;/m0./s1
InChIKeyPFGJARZNSWPBTB-AVZUWDKFSA-N
MW396.62 g/mol
LogP0.82
Rot. Bonds3

About [(1S,5S,6R)-3-methoxycarbonyl-5-prop-2-enyl-7-azabicyclo[4.1.0]hept-2-en-7-yl]thallium

[(1S,5S,6R)-3-methoxycarbonyl-5-prop-2-enyl-7-azabicyclo[4.1.0]hept-2-en-7-yl]thallium (PubChem CID 148892738) has the molecular formula C11H14NO2Tl and a molecular weight of 396.62 g/mol. Its IUPAC name is [(1S,5S,6R)-3-methoxycarbonyl-5-prop-2-enyl-7-azabicyclo[4.1.0]hept-2-en-7-yl]thallium.

Molecular Properties

Compound Name[(1S,5S,6R)-3-methoxycarbonyl-5-prop-2-enyl-7-azabicyclo[4.1.0]hept-2-en-7-yl]thallium
PubChem CID148892738
Molecular FormulaC11H14NO2Tl
Molecular Weight396.62 g/mol
Exact Mass397.08
IUPAC Name[(1S,5S,6R)-3-methoxycarbonyl-5-prop-2-enyl-7-azabicyclo[4.1.0]hept-2-en-7-yl]thallium
SMILESC=CC[C@H]1CC(C(=O)OC)=C[C@H]2[C@@H]1N2[Tl]
InChIInChI=1S/C11H14NO2.Tl/c1-3-4-7-5-8(11(13)14-2)6-9-10(7)12-9;/h3,6-7,9-10H,1,4-5H2,2H3;/q-1;+1/t7-,9-,10+;/m0./s1
InChIKeyPFGJARZNSWPBTB-AVZUWDKFSA-N
XLogP0.82
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,5S,6R)-3-methoxycarbonyl-5-prop-2-enyl-7-azabicyclo[4.1.0]hept-2-en-7-yl]thallium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S,6S)-2-ethenyl-4-methoxycarbonyl-7-azabicyclo[4.1.0]hept-3-en-7-yl]thallium
CID 163540019
methyl (1R,5S,6S)-5-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 91490383
methyl 5-azido-4-methyl-3-prop-2-enoxycyclohexene-1-carboxylate
CID 20651736
methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 20651772
methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate
CID 16756813
methyl 5-(2-hydroxyethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 20651680
methyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate
CID 102576006
tert-butyl 5-(dihydroxymethylidene)-2-methoxy-3-prop-2-enylpyrrolidine-1-carboxylate
CID 163952145
(3R,4R,5S)-4-acetamido-3-propan-2-yloxy-5-prop-2-enylcyclohexene-1-carboxylic acid;azane;N-[(1R,2R,6S)-4-methyl-2-propan-2-yloxy-6-prop-2-enylcyclohex-3-en-1-yl]acetamide;hydrate
CID 157215485
methyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate
CID 155819717
methyl (1R,5R,6R)-5-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 90367071
methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate
CID 13329635

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R)-3-methoxycarbonyl-5-prop-2-enyl-7-azabicyclo[4.1.0]hept-2-en-7-yl]thallium?
The IUPAC name of [(1S,5S,6R)-3-methoxycarbonyl-5-prop-2-enyl-7-azabicyclo[4.1.0]hept-2-en-7-yl]thallium (CID 148892738) is [(1S,5S,6R)-3-methoxycarbonyl-5-prop-2-enyl-7-azabicyclo[4.1.0]hept-2-en-7-yl]thallium.
What is the SMILES notation for [(1S,5S,6R)-3-methoxycarbonyl-5-prop-2-enyl-7-azabicyclo[4.1.0]hept-2-en-7-yl]thallium?
The canonical SMILES for [(1S,5S,6R)-3-methoxycarbonyl-5-prop-2-enyl-7-azabicyclo[4.1.0]hept-2-en-7-yl]thallium is C=CC[C@H]1CC(C(=O)OC)=C[C@H]2[C@@H]1N2[Tl].
What is the InChIKey of [(1S,5S,6R)-3-methoxycarbonyl-5-prop-2-enyl-7-azabicyclo[4.1.0]hept-2-en-7-yl]thallium?
The InChIKey is PFGJARZNSWPBTB-AVZUWDKFSA-N. The full InChI is InChI=1S/C11H14NO2.Tl/c1-3-4-7-5-8(11(13)14-2)6-9-10(7)12-9;/h3,6-7,9-10H,1,4-5H2,2H3;/q-1;+1/t7-,9-,10+;/m0./s1.
What are the key properties of [(1S,5S,6R)-3-methoxycarbonyl-5-prop-2-enyl-7-azabicyclo[4.1.0]hept-2-en-7-yl]thallium?
[(1S,5S,6R)-3-methoxycarbonyl-5-prop-2-enyl-7-azabicyclo[4.1.0]hept-2-en-7-yl]thallium has a molecular weight of 396.62 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R)-3-methoxycarbonyl-5-prop-2-enyl-7-azabicyclo[4.1.0]hept-2-en-7-yl]thallium is sourced from PubChem (CID 148892738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).