methyl (3E)-N-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidate

C10H18N2O2 — CID 58575731

IUPACmethyl (3E)-N-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidate
SMILESCO/N=C(/OC)C1CN2CCC1CC2
InChIInChI=1S/C10H18N2O2/c1-13-10(11-14-2)9-7-12-5-3-8(9)4-6-12/h8-9H,3-7H2,1-2H3/b11-10+
InChIKeyRYLLEGBAKUJUGK-ZHACJKMWSA-N
MW198.27 g/mol
LogP0.93
Rot. Bonds2

About methyl (3E)-N-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidate

methyl (3E)-N-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidate (PubChem CID 58575731) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is methyl (3E)-N-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidate.

Molecular Properties

Compound Namemethyl (3E)-N-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidate
PubChem CID58575731
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Namemethyl (3E)-N-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidate
SMILESCO/N=C(/OC)C1CN2CCC1CC2
InChIInChI=1S/C10H18N2O2/c1-13-10(11-14-2)9-7-12-5-3-8(9)4-6-12/h8-9H,3-7H2,1-2H3/b11-10+
InChIKeyRYLLEGBAKUJUGK-ZHACJKMWSA-N
XLogP0.93
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (3E)-N-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidate 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

N-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidoyl fluoride
CID 76820617
1-azabicyclo[2.2.2]octane;methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride
CID 172821222
N-methoxy-1-azabicyclo[2.2.1]heptane-3-carboximidoyl cyanide;oxalic acid
CID 173253753
1-azabicyclo[2.2.2]octane-3-carbohydrazide
CID 573413
2-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydroxyiminoacetonitrile
CID 73192825
2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane
CID 142413084
3-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxopropanal
CID 19432884
methane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane
CID 158724020
1-azabicyclo[2.2.2]octan-3-yl-(4-methylphenyl)methanone chloride
CID 53312619
1-azabicyclo[2.2.2]octan-3-ol;dihydrochloride
CID 141361926
1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethenyl 6-piperidin-1-ylhexanoate
CID 143080855
methyl 2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazole-4-carboxylate
CID 113306641

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-N-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidate?
The IUPAC name of methyl (3E)-N-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidate (CID 58575731) is methyl (3E)-N-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidate.
What is the SMILES notation for methyl (3E)-N-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidate?
The canonical SMILES for methyl (3E)-N-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidate is CO/N=C(/OC)C1CN2CCC1CC2.
What is the InChIKey of methyl (3E)-N-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidate?
The InChIKey is RYLLEGBAKUJUGK-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-13-10(11-14-2)9-7-12-5-3-8(9)4-6-12/h8-9H,3-7H2,1-2H3/b11-10+.
What are the key properties of methyl (3E)-N-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidate?
methyl (3E)-N-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidate has a molecular weight of 198.27 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-N-methoxy-1-azabicyclo[2.2.2]octane-3-carboximidate is sourced from PubChem (CID 58575731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).