methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate

C19H19NO2 — CID 57227424

IUPACmethyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate
SMILESCOC(=O)[C@@]12CN(Cc3ccccc3)C[C@@H]1c1ccccc12
InChIInChI=1S/C19H19NO2/c1-22-18(21)19-13-20(11-14-7-3-2-4-8-14)12-17(19)15-9-5-6-10-16(15)19/h2-10,17H,11-13H2,1H3/t17-,19-/m1/s1
InChIKeyYVQKKDUZQLNODJ-IEBWSBKVSA-N
MW293.37 g/mol
LogP2.71
Rot. Bonds3

About methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate

methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate (PubChem CID 57227424) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate
PubChem CID57227424
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Namemethyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate
SMILESCOC(=O)[C@@]12CN(Cc3ccccc3)C[C@@H]1c1ccccc12
InChIInChI=1S/C19H19NO2/c1-22-18(21)19-13-20(11-14-7-3-2-4-8-14)12-17(19)15-9-5-6-10-16(15)19/h2-10,17H,11-13H2,1H3/t17-,19-/m1/s1
InChIKeyYVQKKDUZQLNODJ-IEBWSBKVSA-N
XLogP2.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate with MolForge

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Related Compounds

(2R,6S)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxamide
CID 86756068
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
methyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate
CID 101214366
methyl 11-benzyl-1-(4-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
CID 139890037
methyl 11-benzyl-1-(3-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
CID 139890055
dimethyl 3,7-dibenzyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate;manganese(2+);dichloride
CID 70256397
methyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 172908460
methyl (3aS,7aS)-2-benzyl-4-hydroxy-7-oxo-4-phenyl-3,5,6,7a-tetrahydro-1H-isoindole-3a-carboxylate
CID 10643438
methyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate
CID 97357046
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate?
The IUPAC name of methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate (CID 57227424) is methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate.
What is the SMILES notation for methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate?
The canonical SMILES for methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate is COC(=O)[C@@]12CN(Cc3ccccc3)C[C@@H]1c1ccccc12.
What is the InChIKey of methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate?
The InChIKey is YVQKKDUZQLNODJ-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H19NO2/c1-22-18(21)19-13-20(11-14-7-3-2-4-8-14)12-17(19)15-9-5-6-10-16(15)19/h2-10,17H,11-13H2,1H3/t17-,19-/m1/s1.
What are the key properties of methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate?
methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate is sourced from PubChem (CID 57227424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).