tert-butyl 13-methoxy-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylate

C19H27NO3 — CID 172803382

IUPACtert-butyl 13-methoxy-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylate
SMILESCOc1ccc2c(c1)C1CN(C(=O)OC(C)(C)C)CC1CCC2
InChIInChI=1S/C19H27NO3/c1-19(2,3)23-18(21)20-11-14-7-5-6-13-8-9-15(22-4)10-16(13)17(14)12-20/h8-10,14,17H,5-7,11-12H2,1-4H3
InChIKeyREDFJUKDLOYNOS-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.98
Rot. Bonds1

About tert-butyl 13-methoxy-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylate

tert-butyl 13-methoxy-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylate (PubChem CID 172803382) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl 13-methoxy-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 13-methoxy-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylate
PubChem CID172803382
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nametert-butyl 13-methoxy-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylate
SMILESCOc1ccc2c(c1)C1CN(C(=O)OC(C)(C)C)CC1CCC2
InChIInChI=1S/C19H27NO3/c1-19(2,3)23-18(21)20-11-14-7-5-6-13-8-9-15(22-4)10-16(13)17(14)12-20/h8-10,14,17H,5-7,11-12H2,1-4H3
InChIKeyREDFJUKDLOYNOS-UHFFFAOYSA-N
XLogP3.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 13-methoxy-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-methoxy-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylate?
The IUPAC name of tert-butyl 13-methoxy-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylate (CID 172803382) is tert-butyl 13-methoxy-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylate.
What is the SMILES notation for tert-butyl 13-methoxy-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylate?
The canonical SMILES for tert-butyl 13-methoxy-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylate is COc1ccc2c(c1)C1CN(C(=O)OC(C)(C)C)CC1CCC2.
What is the InChIKey of tert-butyl 13-methoxy-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylate?
The InChIKey is REDFJUKDLOYNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-19(2,3)23-18(21)20-11-14-7-5-6-13-8-9-15(22-4)10-16(13)17(14)12-20/h8-10,14,17H,5-7,11-12H2,1-4H3.
What are the key properties of tert-butyl 13-methoxy-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylate?
tert-butyl 13-methoxy-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 13-methoxy-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylate is sourced from PubChem (CID 172803382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).