methyl (1R,8S,11S)-11-acetyloxy-8-methyl-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate

C16H17NO4 — CID 163297842

IUPACmethyl (1R,8S,11S)-11-acetyloxy-8-methyl-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate
SMILESCOC(=O)[C@]12C[C@H](OC(C)=O)C=C[C@@]1(C)c1cccnc12
InChIInChI=1S/C16H17NO4/c1-10(18)21-11-6-7-15(2)12-5-4-8-17-13(12)16(15,9-11)14(19)20-3/h4-8,11H,9H2,1-3H3/t11-,15+,16-/m1/s1
InChIKeyMGNCFOVYMRJPII-XFBWCDHKSA-N
MW287.32 g/mol
LogP1.66
Rot. Bonds2

About methyl (1R,8S,11S)-11-acetyloxy-8-methyl-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate

methyl (1R,8S,11S)-11-acetyloxy-8-methyl-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate (PubChem CID 163297842) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl (1R,8S,11S)-11-acetyloxy-8-methyl-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,8S,11S)-11-acetyloxy-8-methyl-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate
PubChem CID163297842
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namemethyl (1R,8S,11S)-11-acetyloxy-8-methyl-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate
SMILESCOC(=O)[C@]12C[C@H](OC(C)=O)C=C[C@@]1(C)c1cccnc12
InChIInChI=1S/C16H17NO4/c1-10(18)21-11-6-7-15(2)12-5-4-8-17-13(12)16(15,9-11)14(19)20-3/h4-8,11H,9H2,1-3H3/t11-,15+,16-/m1/s1
InChIKeyMGNCFOVYMRJPII-XFBWCDHKSA-N
XLogP1.66
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,8S,11S)-11-acetyloxy-8-methyl-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate with MolForge

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Related Compounds

prop-2-enyl (1R,8S,11S)-11-acetyloxy-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate
CID 163297838
methyl (5R,8S)-8-hydroxy-5-methyl-7,8-dihydro-6H-quinoline-5-carboxylate
CID 148941310
methyl 7-amino-5,6-dihydrocyclopenta[b]pyridine-7-carboxylate
CID 83907472
methyl 5-fluoro-8-methylidene-6,7-dihydroquinoline-5-carboxylate
CID 142429419
methyl 4-pyridin-2-ylcubane-1-carboxylate
CID 166636836
methyl 1-isoquinolin-1-ylcyclobutane-1-carboxylate
CID 116995253
dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11823946
methyl 2-methyl-1-(2-methylphenyl)cyclopropane-1-carboxylate
CID 116843020
[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate
CID 10559066
[3-(5-methoxy-8-methyl-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl] acetate
CID 126619522
methyl (1R)-2,2-diphenyl-1-pyridin-2-ylcyclopropane-1-carboxylate
CID 10958456
dimethyl (2R,3S)-1-[3-(methylamino)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 135011336

Frequently Asked Questions

What is the IUPAC name of methyl (1R,8S,11S)-11-acetyloxy-8-methyl-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate?
The IUPAC name of methyl (1R,8S,11S)-11-acetyloxy-8-methyl-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate (CID 163297842) is methyl (1R,8S,11S)-11-acetyloxy-8-methyl-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate.
What is the SMILES notation for methyl (1R,8S,11S)-11-acetyloxy-8-methyl-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate?
The canonical SMILES for methyl (1R,8S,11S)-11-acetyloxy-8-methyl-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate is COC(=O)[C@]12C[C@H](OC(C)=O)C=C[C@@]1(C)c1cccnc12.
What is the InChIKey of methyl (1R,8S,11S)-11-acetyloxy-8-methyl-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate?
The InChIKey is MGNCFOVYMRJPII-XFBWCDHKSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10(18)21-11-6-7-15(2)12-5-4-8-17-13(12)16(15,9-11)14(19)20-3/h4-8,11H,9H2,1-3H3/t11-,15+,16-/m1/s1.
What are the key properties of methyl (1R,8S,11S)-11-acetyloxy-8-methyl-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate?
methyl (1R,8S,11S)-11-acetyloxy-8-methyl-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,8S,11S)-11-acetyloxy-8-methyl-3-azatricyclo[6.4.0.02,7]dodeca-2(7),3,5,9-tetraene-1-carboxylate is sourced from PubChem (CID 163297842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).