methyl (1S,9R)-7-benzyl-13-oxo-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate

C21H25NO3 — CID 146167032

IUPACmethyl (1S,9R)-7-benzyl-13-oxo-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate
SMILESCOC(=O)[C@]12CCC[C@@]3(CCC=CC3N(Cc3ccccc3)C1)C2=O
InChIInChI=1S/C21H25NO3/c1-25-19(24)21-13-7-12-20(18(21)23)11-6-5-10-17(20)22(15-21)14-16-8-3-2-4-9-16/h2-5,8-10,17H,6-7,11-15H2,1H3/t17?,20-,21-/m1/s1
InChIKeyUIXZEZAPTHMHRE-LTGQRPFBSA-N
MW339.44 g/mol
LogP3.12
Rot. Bonds3

About methyl (1S,9R)-7-benzyl-13-oxo-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate

methyl (1S,9R)-7-benzyl-13-oxo-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate (PubChem CID 146167032) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl (1S,9R)-7-benzyl-13-oxo-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9R)-7-benzyl-13-oxo-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate
PubChem CID146167032
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namemethyl (1S,9R)-7-benzyl-13-oxo-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate
SMILESCOC(=O)[C@]12CCC[C@@]3(CCC=CC3N(Cc3ccccc3)C1)C2=O
InChIInChI=1S/C21H25NO3/c1-25-19(24)21-13-7-12-20(18(21)23)11-6-5-10-17(20)22(15-21)14-16-8-3-2-4-9-16/h2-5,8-10,17H,6-7,11-15H2,1H3/t17?,20-,21-/m1/s1
InChIKeyUIXZEZAPTHMHRE-LTGQRPFBSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,9R)-7-benzyl-13-oxo-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-((3-Fluoro-phenyl)-{[(3-fluoro-phenyl)-methoxycarbonyl-methyl]-methyl-amino}-methyl)-1-methyl-4-oxo-piperidine-3-carboxylic acid methyl ester
CID 11351930
3-{[(Methoxycarbonyl-m-tolyl-methyl)-methyl-amino]-m-tolyl-methyl}-1-methyl-4-oxo-piperidine-3-carboxylic acid methyl ester
CID 15033955
3-((4-Fluoro-phenyl)-{[(4-fluoro-phenyl)-methoxycarbonyl-methyl]-methyl-amino}-methyl)-1-methyl-4-oxo-piperidine-3-carboxylic acid methyl ester
CID 44387572
3-{[(Carboxy-phenyl-methyl)-methyl-amino]-phenyl-methyl}-1-methyl-4-oxo-piperidine-3-carboxylic acid
CID 44387573
dimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate
CID 24774528
Dimethyl 2,4-bis(2-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 44387577
Dimethyl 2,4-bis(3-cyanophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 44387582
Dimethyl 2,4-bis(4-cyanophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 44387583
methyl (1R,5R,9R)-2-benzyl-2-azabicyclo[3.3.1]nonane-9-carboxylate;hydrochloride
CID 122188032
Diethyl 2,4-bis(3-fluorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 24848574
methyl (1S,6R,7S)-9-benzyl-11-oxo-9-azatricyclo[5.3.3.01,6]tridecane-7-carboxylate
CID 146167316
Ethyl 4-oxo-2,6-diphenylpiperidine-3-carboxylate
CID 14533084

Frequently Asked Questions

What is the IUPAC name of methyl (1S,9R)-7-benzyl-13-oxo-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate?
The IUPAC name of methyl (1S,9R)-7-benzyl-13-oxo-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate (CID 146167032) is methyl (1S,9R)-7-benzyl-13-oxo-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate.
What is the SMILES notation for methyl (1S,9R)-7-benzyl-13-oxo-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate?
The canonical SMILES for methyl (1S,9R)-7-benzyl-13-oxo-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate is COC(=O)[C@]12CCC[C@@]3(CCC=CC3N(Cc3ccccc3)C1)C2=O.
What is the InChIKey of methyl (1S,9R)-7-benzyl-13-oxo-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate?
The InChIKey is UIXZEZAPTHMHRE-LTGQRPFBSA-N. The full InChI is InChI=1S/C21H25NO3/c1-25-19(24)21-13-7-12-20(18(21)23)11-6-5-10-17(20)22(15-21)14-16-8-3-2-4-9-16/h2-5,8-10,17H,6-7,11-15H2,1H3/t17?,20-,21-/m1/s1.
What are the key properties of methyl (1S,9R)-7-benzyl-13-oxo-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate?
methyl (1S,9R)-7-benzyl-13-oxo-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9R)-7-benzyl-13-oxo-7-azatricyclo[7.3.1.01,6]tridec-4-ene-9-carboxylate is sourced from PubChem (CID 146167032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).