tert-butyl 15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate

C19H19NO3 — CID 10828678

IUPACtert-butyl 15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate
SMILESCC(C)(C)OC(=O)N1OC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C19H19NO3/c1-19(2,3)22-18(21)20-16-12-8-4-6-10-14(12)17(23-20)15-11-7-5-9-13(15)16/h4-11,16-17H,1-3H3
InChIKeyXXTVVWOINKRTMT-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.36
Rot. Bonds

About tert-butyl 15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate

tert-butyl 15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate (PubChem CID 10828678) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is tert-butyl 15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate.

Molecular Properties

Compound Nametert-butyl 15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate
PubChem CID10828678
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Nametert-butyl 15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate
SMILESCC(C)(C)OC(=O)N1OC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C19H19NO3/c1-19(2,3)22-18(21)20-16-12-8-4-6-10-14(12)17(23-20)15-11-7-5-9-13(15)16/h4-11,16-17H,1-3H3
InChIKeyXXTVVWOINKRTMT-UHFFFAOYSA-N
XLogP4.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate?
The IUPAC name of tert-butyl 15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate (CID 10828678) is tert-butyl 15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate.
What is the SMILES notation for tert-butyl 15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate?
The canonical SMILES for tert-butyl 15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate is CC(C)(C)OC(=O)N1OC2c3ccccc3C1c1ccccc12.
What is the InChIKey of tert-butyl 15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate?
The InChIKey is XXTVVWOINKRTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-19(2,3)22-18(21)20-16-12-8-4-6-10-14(12)17(23-20)15-11-7-5-9-13(15)16/h4-11,16-17H,1-3H3.
What are the key properties of tert-butyl 15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate?
tert-butyl 15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxylate is sourced from PubChem (CID 10828678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).