tert-butyl 1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylate

C98H192N2O4 — CID 118960589

IUPACtert-butyl 1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC23OCCO3)CNCCCC1
InChIInChI=1S/C98H192N2O4/c1-96(2,3)104-95(101)100-90-84-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-81-87-97(94-99-89-83-85-91-100)86-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-9-7-5-4-6-8-10-14-18-22-26-30-34-38-42-46-50-54-58-62-66-70-74-78-82-88-98(97)102-92-93-103-98/h99H,4-94H2,1-3H3
InChIKeyZBPTURNXLRFPSK-UHFFFAOYSA-N
MW1462.62 g/mol
LogP33.73
Rot. Bonds

About tert-butyl 1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylate

tert-butyl 1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylate (PubChem CID 118960589) has the molecular formula C98H192N2O4 and a molecular weight of 1462.62 g/mol. Its IUPAC name is tert-butyl 1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylate
PubChem CID118960589
Molecular FormulaC98H192N2O4
Molecular Weight1462.62 g/mol
Exact Mass1461.49
IUPAC Nametert-butyl 1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC23OCCO3)CNCCCC1
InChIInChI=1S/C98H192N2O4/c1-96(2,3)104-95(101)100-90-84-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-81-87-97(94-99-89-83-85-91-100)86-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-9-7-5-4-6-8-10-14-18-22-26-30-34-38-42-46-50-54-58-62-66-70-74-78-82-88-98(97)102-92-93-103-98/h99H,4-94H2,1-3H3
InChIKeyZBPTURNXLRFPSK-UHFFFAOYSA-N
XLogP33.73
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001462.62
LogP ≤ 533.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylate?
The IUPAC name of tert-butyl 1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylate (CID 118960589) is tert-butyl 1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylate.
What is the SMILES notation for tert-butyl 1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylate?
The canonical SMILES for tert-butyl 1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylate is CC(C)(C)OC(=O)N1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC23OCCO3)CNCCCC1.
What is the InChIKey of tert-butyl 1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylate?
The InChIKey is ZBPTURNXLRFPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H192N2O4/c1-96(2,3)104-95(101)100-90-84-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-81-87-97(94-99-89-83-85-91-100)86-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-9-7-5-4-6-8-10-14-18-22-26-30-34-38-42-46-50-54-58-62-66-70-74-78-82-88-98(97)102-92-93-103-98/h99H,4-94H2,1-3H3.
What are the key properties of tert-butyl 1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylate?
tert-butyl 1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylate has a molecular weight of 1462.62 g/mol, XLogP of 33.73, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,4-dioxa-8,13-diazadispiro[4.0.466.455]heptanonacontane-13-carboxylate is sourced from PubChem (CID 118960589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).