tert-butyl 10-azatricyclo[7.3.1.02,7]trideca-1,3,5,8,11-pentaene-10-carboxylate

C17H19NO2 — CID 87461782

IUPACtert-butyl 10-azatricyclo[7.3.1.02,7]trideca-1,3,5,8,11-pentaene-10-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC2=C3C=CC=CC3C=C1C2
InChIInChI=1S/C17H19NO2/c1-17(2,3)20-16(19)18-9-8-13-11-14(18)10-12-6-4-5-7-15(12)13/h4-10,12H,11H2,1-3H3
InChIKeyZCVYVCUVVSAVDX-UHFFFAOYSA-N
MW269.34 g/mol
LogP4.08
Rot. Bonds

About tert-butyl 10-azatricyclo[7.3.1.02,7]trideca-1,3,5,8,11-pentaene-10-carboxylate

tert-butyl 10-azatricyclo[7.3.1.02,7]trideca-1,3,5,8,11-pentaene-10-carboxylate (PubChem CID 87461782) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl 10-azatricyclo[7.3.1.02,7]trideca-1,3,5,8,11-pentaene-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-azatricyclo[7.3.1.02,7]trideca-1,3,5,8,11-pentaene-10-carboxylate
PubChem CID87461782
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Nametert-butyl 10-azatricyclo[7.3.1.02,7]trideca-1,3,5,8,11-pentaene-10-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC2=C3C=CC=CC3C=C1C2
InChIInChI=1S/C17H19NO2/c1-17(2,3)20-16(19)18-9-8-13-11-14(18)10-12-6-4-5-7-15(12)13/h4-10,12H,11H2,1-3H3
InChIKeyZCVYVCUVVSAVDX-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-azatricyclo[7.3.1.02,7]trideca-1,3,5,8,11-pentaene-10-carboxylate?
The IUPAC name of tert-butyl 10-azatricyclo[7.3.1.02,7]trideca-1,3,5,8,11-pentaene-10-carboxylate (CID 87461782) is tert-butyl 10-azatricyclo[7.3.1.02,7]trideca-1,3,5,8,11-pentaene-10-carboxylate.
What is the SMILES notation for tert-butyl 10-azatricyclo[7.3.1.02,7]trideca-1,3,5,8,11-pentaene-10-carboxylate?
The canonical SMILES for tert-butyl 10-azatricyclo[7.3.1.02,7]trideca-1,3,5,8,11-pentaene-10-carboxylate is CC(C)(C)OC(=O)N1C=CC2=C3C=CC=CC3C=C1C2.
What is the InChIKey of tert-butyl 10-azatricyclo[7.3.1.02,7]trideca-1,3,5,8,11-pentaene-10-carboxylate?
The InChIKey is ZCVYVCUVVSAVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-17(2,3)20-16(19)18-9-8-13-11-14(18)10-12-6-4-5-7-15(12)13/h4-10,12H,11H2,1-3H3.
What are the key properties of tert-butyl 10-azatricyclo[7.3.1.02,7]trideca-1,3,5,8,11-pentaene-10-carboxylate?
tert-butyl 10-azatricyclo[7.3.1.02,7]trideca-1,3,5,8,11-pentaene-10-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 10-azatricyclo[7.3.1.02,7]trideca-1,3,5,8,11-pentaene-10-carboxylate is sourced from PubChem (CID 87461782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).