methyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate

C16H19NO2 — CID 121205295

IUPACmethyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCOC(=O)C1C2C=CC(CC2)N1Cc1ccccc1
InChIInChI=1S/C16H19NO2/c1-19-16(18)15-13-7-9-14(10-8-13)17(15)11-12-5-3-2-4-6-12/h2-7,9,13-15H,8,10-11H2,1H3
InChIKeySOGDOSANMOJFGU-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.38
Rot. Bonds3

About methyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate

methyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate (PubChem CID 121205295) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
PubChem CID121205295
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namemethyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCOC(=O)C1C2C=CC(CC2)N1Cc1ccccc1
InChIInChI=1S/C16H19NO2/c1-19-16(18)15-13-7-9-14(10-8-13)17(15)11-12-5-3-2-4-6-12/h2-7,9,13-15H,8,10-11H2,1H3
InChIKeySOGDOSANMOJFGU-UHFFFAOYSA-N
XLogP2.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 101411862
(3R)-2-(2-phenylethyl)-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid
CID 118951531
(1R,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 98462583
methyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 11043017
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate
CID 11148704
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
methyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate
CID 15487669
methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate
CID 10610504
methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate
CID 57408622

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The IUPAC name of methyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate (CID 121205295) is methyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate.
What is the SMILES notation for methyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The canonical SMILES for methyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate is COC(=O)C1C2C=CC(CC2)N1Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The InChIKey is SOGDOSANMOJFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-19-16(18)15-13-7-9-14(10-8-13)17(15)11-12-5-3-2-4-6-12/h2-7,9,13-15H,8,10-11H2,1H3.
What are the key properties of methyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
methyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate is sourced from PubChem (CID 121205295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).