benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate

C19H19NO2 — CID 129067856

IUPACbenzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2CC1c1ccccc12
InChIInChI=1S/C19H19NO2/c21-19(22-13-14-6-2-1-3-7-14)20-11-10-15-12-18(20)17-9-5-4-8-16(15)17/h1-9,15,18H,10-13H2
InChIKeyDPJLOLMCZMRECN-UHFFFAOYSA-N
MW293.37 g/mol
LogP4.26
Rot. Bonds2

About benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate

benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate (PubChem CID 129067856) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
PubChem CID129067856
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Namebenzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2CC1c1ccccc12
InChIInChI=1S/C19H19NO2/c21-19(22-13-14-6-2-1-3-7-14)20-11-10-15-12-18(20)17-9-5-4-8-16(15)17/h1-9,15,18H,10-13H2
InChIKeyDPJLOLMCZMRECN-UHFFFAOYSA-N
XLogP4.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 175961281
benzyl (1R,8R)-6-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 122576800
benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122577983
benzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122576796
benzyl (1R,8R)-5-(1,3-benzodioxol-5-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122576798
benzyl (1R,8S)-5-(4-cyclobutylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 177370934
benzyl (1R)-5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 129067811
(2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 165141948
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (1R,5R,7R)-7-benzoyl-9-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate
CID 134834541

Frequently Asked Questions

What is the IUPAC name of benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate?
The IUPAC name of benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate (CID 129067856) is benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate.
What is the SMILES notation for benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate?
The canonical SMILES for benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate is O=C(OCc1ccccc1)N1CCC2CC1c1ccccc12.
What is the InChIKey of benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate?
The InChIKey is DPJLOLMCZMRECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c21-19(22-13-14-6-2-1-3-7-14)20-11-10-15-12-18(20)17-9-5-4-8-16(15)17/h1-9,15,18H,10-13H2.
What are the key properties of benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate?
benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate is sourced from PubChem (CID 129067856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).