tert-butyl 4-oxo-2,5-dioxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carboxylate

C19H27NO5 — CID 110123448

IUPACtert-butyl 4-oxo-2,5-dioxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCc2ccccc2OCC(=O)OCC1
InChIInChI=1S/C19H27NO5/c1-19(2,3)25-18(22)20-11-7-6-9-15-8-4-5-10-16(15)24-14-17(21)23-13-12-20/h4-5,8,10H,6-7,9,11-14H2,1-3H3
InChIKeyHOFXPMOQRYVBAZ-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.18
Rot. Bonds

About tert-butyl 4-oxo-2,5-dioxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carboxylate

tert-butyl 4-oxo-2,5-dioxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carboxylate (PubChem CID 110123448) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl 4-oxo-2,5-dioxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-2,5-dioxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carboxylate
PubChem CID110123448
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nametert-butyl 4-oxo-2,5-dioxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCc2ccccc2OCC(=O)OCC1
InChIInChI=1S/C19H27NO5/c1-19(2,3)25-18(22)20-11-7-6-9-15-8-4-5-10-16(15)24-14-17(21)23-13-12-20/h4-5,8,10H,6-7,9,11-14H2,1-3H3
InChIKeyHOFXPMOQRYVBAZ-UHFFFAOYSA-N
XLogP3.18
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-oxo-2,5-dioxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-2,5-dioxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carboxylate?
The IUPAC name of tert-butyl 4-oxo-2,5-dioxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carboxylate (CID 110123448) is tert-butyl 4-oxo-2,5-dioxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-2,5-dioxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-2,5-dioxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carboxylate is CC(C)(C)OC(=O)N1CCCCc2ccccc2OCC(=O)OCC1.
What is the InChIKey of tert-butyl 4-oxo-2,5-dioxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carboxylate?
The InChIKey is HOFXPMOQRYVBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-19(2,3)25-18(22)20-11-7-6-9-15-8-4-5-10-16(15)24-14-17(21)23-13-12-20/h4-5,8,10H,6-7,9,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-oxo-2,5-dioxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carboxylate?
tert-butyl 4-oxo-2,5-dioxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-2,5-dioxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carboxylate is sourced from PubChem (CID 110123448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).