tert-butyl (5S,7S)-6-azatricyclo[5.3.0.01,5]deca-3,8-diene-6-carboxylate

C14H19NO2 — CID 86338166

IUPACtert-butyl (5S,7S)-6-azatricyclo[5.3.0.01,5]deca-3,8-diene-6-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2C=CCC23CC=C[C@H]13
InChIInChI=1S/C14H19NO2/c1-13(2,3)17-12(16)15-10-6-4-8-14(10)9-5-7-11(14)15/h4-7,10-11H,8-9H2,1-3H3/t10-,11-,14?/m0/s1
InChIKeyQONDMLQEWGSYFB-RFMBEDMFSA-N
MW233.31 g/mol
LogP2.88
Rot. Bonds

About tert-butyl (5S,7S)-6-azatricyclo[5.3.0.01,5]deca-3,8-diene-6-carboxylate

tert-butyl (5S,7S)-6-azatricyclo[5.3.0.01,5]deca-3,8-diene-6-carboxylate (PubChem CID 86338166) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is tert-butyl (5S,7S)-6-azatricyclo[5.3.0.01,5]deca-3,8-diene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S,7S)-6-azatricyclo[5.3.0.01,5]deca-3,8-diene-6-carboxylate
PubChem CID86338166
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nametert-butyl (5S,7S)-6-azatricyclo[5.3.0.01,5]deca-3,8-diene-6-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2C=CCC23CC=C[C@H]13
InChIInChI=1S/C14H19NO2/c1-13(2,3)17-12(16)15-10-6-4-8-14(10)9-5-7-11(14)15/h4-7,10-11H,8-9H2,1-3H3/t10-,11-,14?/m0/s1
InChIKeyQONDMLQEWGSYFB-RFMBEDMFSA-N
XLogP2.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2,5-dimethyl-2,5-dihydropyrrole-1-carboxylate
CID 133054170
tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163900205
tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 91885346
ditert-butyl (1R,6S)-8,10-diazabicyclo[4.3.1]dec-3-ene-8,10-dicarboxylate
CID 23635831
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate
CID 11414924
ditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 102024686
tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl 1-hydroxy-2-azaspiro[4.4]non-7-ene-2-carboxylate
CID 142283512
tert-butyl (4R)-4-(hydroxymethyl)-2-methyl-1,3-oxazolidine-3-carboxylate
CID 150151533

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S,7S)-6-azatricyclo[5.3.0.01,5]deca-3,8-diene-6-carboxylate?
The IUPAC name of tert-butyl (5S,7S)-6-azatricyclo[5.3.0.01,5]deca-3,8-diene-6-carboxylate (CID 86338166) is tert-butyl (5S,7S)-6-azatricyclo[5.3.0.01,5]deca-3,8-diene-6-carboxylate.
What is the SMILES notation for tert-butyl (5S,7S)-6-azatricyclo[5.3.0.01,5]deca-3,8-diene-6-carboxylate?
The canonical SMILES for tert-butyl (5S,7S)-6-azatricyclo[5.3.0.01,5]deca-3,8-diene-6-carboxylate is CC(C)(C)OC(=O)N1[C@H]2C=CCC23CC=C[C@H]13.
What is the InChIKey of tert-butyl (5S,7S)-6-azatricyclo[5.3.0.01,5]deca-3,8-diene-6-carboxylate?
The InChIKey is QONDMLQEWGSYFB-RFMBEDMFSA-N. The full InChI is InChI=1S/C14H19NO2/c1-13(2,3)17-12(16)15-10-6-4-8-14(10)9-5-7-11(14)15/h4-7,10-11H,8-9H2,1-3H3/t10-,11-,14?/m0/s1.
What are the key properties of tert-butyl (5S,7S)-6-azatricyclo[5.3.0.01,5]deca-3,8-diene-6-carboxylate?
tert-butyl (5S,7S)-6-azatricyclo[5.3.0.01,5]deca-3,8-diene-6-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S,7S)-6-azatricyclo[5.3.0.01,5]deca-3,8-diene-6-carboxylate is sourced from PubChem (CID 86338166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).