benzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate

C20H19NO3 — CID 70835288

IUPACbenzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
SMILESO=C1CC2Cc3ccccc3[C@H](C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO3/c22-17-11-16-10-15-8-4-5-9-18(15)19(12-17)21(16)20(23)24-13-14-6-2-1-3-7-14/h1-9,16,19H,10-13H2/t16?,19-/m0/s1
InChIKeySBUWSBSNPXQREZ-CVMIBEPCSA-N
MW321.38 g/mol
LogP3.65
Rot. Bonds2

About benzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate

benzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate (PubChem CID 70835288) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is benzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate.

Molecular Properties

Compound Namebenzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
PubChem CID70835288
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Namebenzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
SMILESO=C1CC2Cc3ccccc3[C@H](C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO3/c22-17-11-16-10-15-8-4-5-9-18(15)19(12-17)21(16)20(23)24-13-14-6-2-1-3-7-14/h1-9,16,19H,10-13H2/t16?,19-/m0/s1
InChIKeySBUWSBSNPXQREZ-CVMIBEPCSA-N
XLogP3.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate with MolForge

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Related Compounds

benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 146026710
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
benzyl 3-oxo-7-phenylmethoxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 162372780
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085
benzyl 4-oxo-2-(2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 156889648
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
(1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 86702797
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (2R,6S)-2-methyl-6-nonyl-4-oxopiperidine-1-carboxylate
CID 71613008

Frequently Asked Questions

What is the IUPAC name of benzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The IUPAC name of benzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate (CID 70835288) is benzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate.
What is the SMILES notation for benzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The canonical SMILES for benzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate is O=C1CC2Cc3ccccc3[C@H](C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
The InChIKey is SBUWSBSNPXQREZ-CVMIBEPCSA-N. The full InChI is InChI=1S/C20H19NO3/c22-17-11-16-10-15-8-4-5-9-18(15)19(12-17)21(16)20(23)24-13-14-6-2-1-3-7-14/h1-9,16,19H,10-13H2/t16?,19-/m0/s1.
What are the key properties of benzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate?
benzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate is sourced from PubChem (CID 70835288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).