ethyl (3S,6R)-6-methyl-9,10-diazatricyclo[6.3.0.03,6]undeca-1(8),4,10-triene-11-carboxylate

C13H16N2O2 — CID 156530012

IUPACethyl (3S,6R)-6-methyl-9,10-diazatricyclo[6.3.0.03,6]undeca-1(8),4,10-triene-11-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1C[C@H]1C=C[C@@]1(C)C2
InChIInChI=1S/C13H16N2O2/c1-3-17-12(16)11-9-6-8-4-5-13(8,2)7-10(9)14-15-11/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)/t8-,13+/m1/s1
InChIKeyWCJUKMLIUQMVQK-OQPBUACISA-N
MW232.28 g/mol
LogP1.88
Rot. Bonds2

About ethyl (3S,6R)-6-methyl-9,10-diazatricyclo[6.3.0.03,6]undeca-1(8),4,10-triene-11-carboxylate

ethyl (3S,6R)-6-methyl-9,10-diazatricyclo[6.3.0.03,6]undeca-1(8),4,10-triene-11-carboxylate (PubChem CID 156530012) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl (3S,6R)-6-methyl-9,10-diazatricyclo[6.3.0.03,6]undeca-1(8),4,10-triene-11-carboxylate.

Molecular Properties

Compound Nameethyl (3S,6R)-6-methyl-9,10-diazatricyclo[6.3.0.03,6]undeca-1(8),4,10-triene-11-carboxylate
PubChem CID156530012
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameethyl (3S,6R)-6-methyl-9,10-diazatricyclo[6.3.0.03,6]undeca-1(8),4,10-triene-11-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1C[C@H]1C=C[C@@]1(C)C2
InChIInChI=1S/C13H16N2O2/c1-3-17-12(16)11-9-6-8-4-5-13(8,2)7-10(9)14-15-11/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)/t8-,13+/m1/s1
InChIKeyWCJUKMLIUQMVQK-OQPBUACISA-N
XLogP1.88
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (3S,6R)-6-methyl-9,10-diazatricyclo[6.3.0.03,6]undeca-1(8),4,10-triene-11-carboxylate with MolForge

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Related Compounds

ethyl (4aS,5aR)-5-fluoro-5,5a-dimethyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxylate
CID 156530006
ethyl 5-amino-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
CID 23005640
ethyl (6R)-6-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate;hydrochloride
CID 163409902
ethyl 8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-diene-3-carboxylate
CID 167119327
ethyl 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-3-carboxylate
CID 21056777
ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 155731721
ethane;ethyl 6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 155731720
ethyl 3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
CID 69059429
ethyl (2S,4R)-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
CID 70966341
ethyl 6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methyl-1,4,5,7-tetrahydroindazole-3-carboxylate
CID 171063383
ethyl (6S)-6-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylate
CID 26599216
ethyl 4-oxo-5,6-dihydro-1H-cyclopenta[c]pyrazole-3-carboxylate
CID 131456675

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,6R)-6-methyl-9,10-diazatricyclo[6.3.0.03,6]undeca-1(8),4,10-triene-11-carboxylate?
The IUPAC name of ethyl (3S,6R)-6-methyl-9,10-diazatricyclo[6.3.0.03,6]undeca-1(8),4,10-triene-11-carboxylate (CID 156530012) is ethyl (3S,6R)-6-methyl-9,10-diazatricyclo[6.3.0.03,6]undeca-1(8),4,10-triene-11-carboxylate.
What is the SMILES notation for ethyl (3S,6R)-6-methyl-9,10-diazatricyclo[6.3.0.03,6]undeca-1(8),4,10-triene-11-carboxylate?
The canonical SMILES for ethyl (3S,6R)-6-methyl-9,10-diazatricyclo[6.3.0.03,6]undeca-1(8),4,10-triene-11-carboxylate is CCOC(=O)c1n[nH]c2c1C[C@H]1C=C[C@@]1(C)C2.
What is the InChIKey of ethyl (3S,6R)-6-methyl-9,10-diazatricyclo[6.3.0.03,6]undeca-1(8),4,10-triene-11-carboxylate?
The InChIKey is WCJUKMLIUQMVQK-OQPBUACISA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-17-12(16)11-9-6-8-4-5-13(8,2)7-10(9)14-15-11/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)/t8-,13+/m1/s1.
What are the key properties of ethyl (3S,6R)-6-methyl-9,10-diazatricyclo[6.3.0.03,6]undeca-1(8),4,10-triene-11-carboxylate?
ethyl (3S,6R)-6-methyl-9,10-diazatricyclo[6.3.0.03,6]undeca-1(8),4,10-triene-11-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,6R)-6-methyl-9,10-diazatricyclo[6.3.0.03,6]undeca-1(8),4,10-triene-11-carboxylate is sourced from PubChem (CID 156530012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).