tert-butyl 5-azatricyclo[7.4.0.02,4]trideca-2(4),6,8,10,12-pentaene-5-carboxylate

C17H19NO2 — CID 91049009

IUPACtert-butyl 5-azatricyclo[7.4.0.02,4]trideca-2(4),6,8,10,12-pentaene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC=C2C=CC=CC2C2=C1C2
InChIInChI=1S/C17H19NO2/c1-17(2,3)20-16(19)18-10-6-8-12-7-4-5-9-13(12)14-11-15(14)18/h4-10,13H,11H2,1-3H3
InChIKeyNSRXHJJRIFKOJD-UHFFFAOYSA-N
MW269.34 g/mol
LogP4.08
Rot. Bonds

About tert-butyl 5-azatricyclo[7.4.0.02,4]trideca-2(4),6,8,10,12-pentaene-5-carboxylate

tert-butyl 5-azatricyclo[7.4.0.02,4]trideca-2(4),6,8,10,12-pentaene-5-carboxylate (PubChem CID 91049009) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl 5-azatricyclo[7.4.0.02,4]trideca-2(4),6,8,10,12-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-azatricyclo[7.4.0.02,4]trideca-2(4),6,8,10,12-pentaene-5-carboxylate
PubChem CID91049009
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Nametert-butyl 5-azatricyclo[7.4.0.02,4]trideca-2(4),6,8,10,12-pentaene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC=C2C=CC=CC2C2=C1C2
InChIInChI=1S/C17H19NO2/c1-17(2,3)20-16(19)18-10-6-8-12-7-4-5-9-13(12)14-11-15(14)18/h4-10,13H,11H2,1-3H3
InChIKeyNSRXHJJRIFKOJD-UHFFFAOYSA-N
XLogP4.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 5-azatricyclo[7.4.0.02,4]trideca-2(4),6,8,10,12-pentaene-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 10-azatricyclo[7.3.1.02,7]trideca-1,3,5,8,11-pentaene-10-carboxylate
CID 87461782
tert-butyl 3-aminoazepine-1-carboxylate
CID 141121175
tert-butyl 3-methylidene-2H-azepine-1-carboxylate
CID 174174462
1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate
CID 11414924
tert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate
CID 166448085
tert-butyl (2R)-2-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate
CID 169211759
tert-butyl 2-tert-butyl-2H-pyridine-1-carboxylate
CID 167590283
tert-butyl 3-formyl-2,4-dimethyl-4H-pyridine-1-carboxylate
CID 14171875
5-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azepine-2-carboxylic acid
CID 141324441
ditert-butyl 2H-pyridine-1,4-dicarboxylate
CID 150752539
tert-butyl 2-oxo-4,5-dihydro-3H-azepine-1-carboxylate
CID 70185050
tert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate
CID 155896869

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-azatricyclo[7.4.0.02,4]trideca-2(4),6,8,10,12-pentaene-5-carboxylate?
The IUPAC name of tert-butyl 5-azatricyclo[7.4.0.02,4]trideca-2(4),6,8,10,12-pentaene-5-carboxylate (CID 91049009) is tert-butyl 5-azatricyclo[7.4.0.02,4]trideca-2(4),6,8,10,12-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl 5-azatricyclo[7.4.0.02,4]trideca-2(4),6,8,10,12-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl 5-azatricyclo[7.4.0.02,4]trideca-2(4),6,8,10,12-pentaene-5-carboxylate is CC(C)(C)OC(=O)N1C=CC=C2C=CC=CC2C2=C1C2.
What is the InChIKey of tert-butyl 5-azatricyclo[7.4.0.02,4]trideca-2(4),6,8,10,12-pentaene-5-carboxylate?
The InChIKey is NSRXHJJRIFKOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-17(2,3)20-16(19)18-10-6-8-12-7-4-5-9-13(12)14-11-15(14)18/h4-10,13H,11H2,1-3H3.
What are the key properties of tert-butyl 5-azatricyclo[7.4.0.02,4]trideca-2(4),6,8,10,12-pentaene-5-carboxylate?
tert-butyl 5-azatricyclo[7.4.0.02,4]trideca-2(4),6,8,10,12-pentaene-5-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-azatricyclo[7.4.0.02,4]trideca-2(4),6,8,10,12-pentaene-5-carboxylate is sourced from PubChem (CID 91049009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).