tert-butyl 15-oxa-13-azabicyclo[9.3.1]pentadecane-13-carboxylate

C18H33NO3 — CID 69173526

IUPACtert-butyl 15-oxa-13-azabicyclo[9.3.1]pentadecane-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCCCCCCCCC(C1)O2
InChIInChI=1S/C18H33NO3/c1-18(2,3)22-17(20)19-13-15-11-9-7-5-4-6-8-10-12-16(14-19)21-15/h15-16H,4-14H2,1-3H3
InChIKeyIVITWTZLDFPWDE-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.52
Rot. Bonds

About tert-butyl 15-oxa-13-azabicyclo[9.3.1]pentadecane-13-carboxylate

tert-butyl 15-oxa-13-azabicyclo[9.3.1]pentadecane-13-carboxylate (PubChem CID 69173526) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl 15-oxa-13-azabicyclo[9.3.1]pentadecane-13-carboxylate.

Molecular Properties

Compound Nametert-butyl 15-oxa-13-azabicyclo[9.3.1]pentadecane-13-carboxylate
PubChem CID69173526
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Nametert-butyl 15-oxa-13-azabicyclo[9.3.1]pentadecane-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCCCCCCCCC(C1)O2
InChIInChI=1S/C18H33NO3/c1-18(2,3)22-17(20)19-13-15-11-9-7-5-4-6-8-10-12-16(14-19)21-15/h15-16H,4-14H2,1-3H3
InChIKeyIVITWTZLDFPWDE-UHFFFAOYSA-N
XLogP4.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 15-oxa-13-azabicyclo[9.3.1]pentadecane-13-carboxylate?
The IUPAC name of tert-butyl 15-oxa-13-azabicyclo[9.3.1]pentadecane-13-carboxylate (CID 69173526) is tert-butyl 15-oxa-13-azabicyclo[9.3.1]pentadecane-13-carboxylate.
What is the SMILES notation for tert-butyl 15-oxa-13-azabicyclo[9.3.1]pentadecane-13-carboxylate?
The canonical SMILES for tert-butyl 15-oxa-13-azabicyclo[9.3.1]pentadecane-13-carboxylate is CC(C)(C)OC(=O)N1CC2CCCCCCCCCC(C1)O2.
What is the InChIKey of tert-butyl 15-oxa-13-azabicyclo[9.3.1]pentadecane-13-carboxylate?
The InChIKey is IVITWTZLDFPWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-18(2,3)22-17(20)19-13-15-11-9-7-5-4-6-8-10-12-16(14-19)21-15/h15-16H,4-14H2,1-3H3.
What are the key properties of tert-butyl 15-oxa-13-azabicyclo[9.3.1]pentadecane-13-carboxylate?
tert-butyl 15-oxa-13-azabicyclo[9.3.1]pentadecane-13-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 4.52, 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-13-azabicyclo[9.3.1]pentadecane-13-carboxylate is sourced from PubChem (CID 69173526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).