methyl (1S,3R,4S,6S)-3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate

C18H22N2O2 — CID 101386797

IUPACmethyl (1S,3R,4S,6S)-3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESC/N=C(\c1ccccc1)N1[C@H](C)[C@@H]2C=C[C@H]1[C@@H](C(=O)OC)C2
InChIInChI=1S/C18H22N2O2/c1-12-14-9-10-16(15(11-14)18(21)22-3)20(12)17(19-2)13-7-5-4-6-8-13/h4-10,12,14-16H,11H2,1-3H3/b19-17+/t12-,14-,15+,16+/m1/s1
InChIKeyCIOIQAIOWBHKHZ-UUXARHKXSA-N
MW298.39 g/mol
LogP2.50
Rot. Bonds2

About methyl (1S,3R,4S,6S)-3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate

methyl (1S,3R,4S,6S)-3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate (PubChem CID 101386797) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is methyl (1S,3R,4S,6S)-3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4S,6S)-3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
PubChem CID101386797
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Namemethyl (1S,3R,4S,6S)-3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESC/N=C(\c1ccccc1)N1[C@H](C)[C@@H]2C=C[C@H]1[C@@H](C(=O)OC)C2
InChIInChI=1S/C18H22N2O2/c1-12-14-9-10-16(15(11-14)18(21)22-3)20(12)17(19-2)13-7-5-4-6-8-13/h4-10,12,14-16H,11H2,1-3H3/b19-17+/t12-,14-,15+,16+/m1/s1
InChIKeyCIOIQAIOWBHKHZ-UUXARHKXSA-N
XLogP2.50
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,3R,4S,6S)-3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate 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

trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
[(1S,3R,4S,7S)-3-methyl-7-(4-phenylmethoxyhepta-1,6-dien-4-yl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]-phenylmethanone
CID 102392045
dimethyl (2R,4R,5R)-1-hydroxy-5-phenylpyrrolidine-2,4-dicarboxylate
CID 102334992
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
bis((2R,3S,5S)-N-benzoyl-3,5-bis(methoxycarbonyl)-2-phenylpyrrolidine-1-carboximidothioate);nickel(2+)
CID 135857407
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
CID 102464913
methyl 4-methyl-5-phenylcyclohex-2-ene-1-carboxylate
CID 58517085
methyl N-[(1S,2S)-2-cyanocyclopropyl]benzenecarboximidate
CID 11571974
methyl N-[4-[[4-[[methoxy(phenyl)methylidene]amino]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]benzenecarboximidate
CID 122577863
methyl 3-(2-methoxycarbonylcyclopropyl)benzoate
CID 175336180
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4S,6S)-3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The IUPAC name of methyl (1S,3R,4S,6S)-3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate (CID 101386797) is methyl (1S,3R,4S,6S)-3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate.
What is the SMILES notation for methyl (1S,3R,4S,6S)-3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The canonical SMILES for methyl (1S,3R,4S,6S)-3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate is C/N=C(\c1ccccc1)N1[C@H](C)[C@@H]2C=C[C@H]1[C@@H](C(=O)OC)C2.
What is the InChIKey of methyl (1S,3R,4S,6S)-3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The InChIKey is CIOIQAIOWBHKHZ-UUXARHKXSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-12-14-9-10-16(15(11-14)18(21)22-3)20(12)17(19-2)13-7-5-4-6-8-13/h4-10,12,14-16H,11H2,1-3H3/b19-17+/t12-,14-,15+,16+/m1/s1.
What are the key properties of methyl (1S,3R,4S,6S)-3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
methyl (1S,3R,4S,6S)-3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4S,6S)-3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate is sourced from PubChem (CID 101386797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).