[(1R,2S,6S)-2-ethenyl-4-methoxycarbonyl-7-azabicyclo[4.1.0]hept-3-en-7-yl]thallium

C10H12NO2Tl — CID 163540019

IUPAC[(1R,2S,6S)-2-ethenyl-4-methoxycarbonyl-7-azabicyclo[4.1.0]hept-3-en-7-yl]thallium
SMILESC=C[C@H]1C=C(C(=O)OC)C[C@H]2[C@@H]1N2[Tl]
InChIInChI=1S/C10H12NO2.Tl/c1-3-6-4-7(10(12)13-2)5-8-9(6)11-8;/h3-4,6,8-9H,1,5H2,2H3;/q-1;+1/t6-,8-,9+;/m0./s1
InChIKeyFAHZOLUZDBHTFC-FGWQWHNASA-N
MW382.59 g/mol
LogP0.43
Rot. Bonds2

About [(1R,2S,6S)-2-ethenyl-4-methoxycarbonyl-7-azabicyclo[4.1.0]hept-3-en-7-yl]thallium

[(1R,2S,6S)-2-ethenyl-4-methoxycarbonyl-7-azabicyclo[4.1.0]hept-3-en-7-yl]thallium (PubChem CID 163540019) has the molecular formula C10H12NO2Tl and a molecular weight of 382.59 g/mol. Its IUPAC name is [(1R,2S,6S)-2-ethenyl-4-methoxycarbonyl-7-azabicyclo[4.1.0]hept-3-en-7-yl]thallium.

Molecular Properties

Compound Name[(1R,2S,6S)-2-ethenyl-4-methoxycarbonyl-7-azabicyclo[4.1.0]hept-3-en-7-yl]thallium
PubChem CID163540019
Molecular FormulaC10H12NO2Tl
Molecular Weight382.59 g/mol
Exact Mass383.06
IUPAC Name[(1R,2S,6S)-2-ethenyl-4-methoxycarbonyl-7-azabicyclo[4.1.0]hept-3-en-7-yl]thallium
SMILESC=C[C@H]1C=C(C(=O)OC)C[C@H]2[C@@H]1N2[Tl]
InChIInChI=1S/C10H12NO2.Tl/c1-3-6-4-7(10(12)13-2)5-8-9(6)11-8;/h3-4,6,8-9H,1,5H2,2H3;/q-1;+1/t6-,8-,9+;/m0./s1
InChIKeyFAHZOLUZDBHTFC-FGWQWHNASA-N
XLogP0.43
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.59
LogP ≤ 50.43
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 [(1R,2S,6S)-2-ethenyl-4-methoxycarbonyl-7-azabicyclo[4.1.0]hept-3-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

[(1S,5S,6R)-3-methoxycarbonyl-5-prop-2-enyl-7-azabicyclo[4.1.0]hept-2-en-7-yl]thallium
CID 148892738
methyl (1R,5S,6S)-5-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 91490383
methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 20651772
methyl 5-azido-4-methyl-3-prop-2-enoxycyclohexene-1-carboxylate
CID 20651736
methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate
CID 16756813
methyl 6-ethoxy-2-pent-4-enoyl-5,6-dihydrooxazine-4-carboxylate
CID 11265669
methyl (1E,4E)-5-bromo-7-methylcycloocta-1,4-diene-1-carboxylate
CID 139430776
methyl (2S,3S)-1-methyl-2,3-di(piperidin-1-yl)-3,4-dihydro-2H-pyridine-5-carboxylate
CID 100954210
methyl (1R,5R,6R)-5-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 90367071
methyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate
CID 155819717
methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate
CID 13329635
methyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate
CID 86053832

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S)-2-ethenyl-4-methoxycarbonyl-7-azabicyclo[4.1.0]hept-3-en-7-yl]thallium?
The IUPAC name of [(1R,2S,6S)-2-ethenyl-4-methoxycarbonyl-7-azabicyclo[4.1.0]hept-3-en-7-yl]thallium (CID 163540019) is [(1R,2S,6S)-2-ethenyl-4-methoxycarbonyl-7-azabicyclo[4.1.0]hept-3-en-7-yl]thallium.
What is the SMILES notation for [(1R,2S,6S)-2-ethenyl-4-methoxycarbonyl-7-azabicyclo[4.1.0]hept-3-en-7-yl]thallium?
The canonical SMILES for [(1R,2S,6S)-2-ethenyl-4-methoxycarbonyl-7-azabicyclo[4.1.0]hept-3-en-7-yl]thallium is C=C[C@H]1C=C(C(=O)OC)C[C@H]2[C@@H]1N2[Tl].
What is the InChIKey of [(1R,2S,6S)-2-ethenyl-4-methoxycarbonyl-7-azabicyclo[4.1.0]hept-3-en-7-yl]thallium?
The InChIKey is FAHZOLUZDBHTFC-FGWQWHNASA-N. The full InChI is InChI=1S/C10H12NO2.Tl/c1-3-6-4-7(10(12)13-2)5-8-9(6)11-8;/h3-4,6,8-9H,1,5H2,2H3;/q-1;+1/t6-,8-,9+;/m0./s1.
What are the key properties of [(1R,2S,6S)-2-ethenyl-4-methoxycarbonyl-7-azabicyclo[4.1.0]hept-3-en-7-yl]thallium?
[(1R,2S,6S)-2-ethenyl-4-methoxycarbonyl-7-azabicyclo[4.1.0]hept-3-en-7-yl]thallium has a molecular weight of 382.59 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S)-2-ethenyl-4-methoxycarbonyl-7-azabicyclo[4.1.0]hept-3-en-7-yl]thallium is sourced from PubChem (CID 163540019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).