tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate

C13H23NO3 — CID 91576218

IUPACtert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCOCC(C2)C1
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-7-10-4-5-16-9-11(6-10)8-14/h10-11H,4-9H2,1-3H3
InChIKeyMFKWFEZRCNZQJE-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.28
Rot. Bonds

About tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate

tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate (PubChem CID 91576218) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate
PubChem CID91576218
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCOCC(C2)C1
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-7-10-4-5-16-9-11(6-10)8-14/h10-11H,4-9H2,1-3H3
InChIKeyMFKWFEZRCNZQJE-UHFFFAOYSA-N
XLogP2.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate (CID 91576218) is tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate is CC(C)(C)OC(=O)N1CC2CCOCC(C2)C1.
What is the InChIKey of tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate?
The InChIKey is MFKWFEZRCNZQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-7-10-4-5-16-9-11(6-10)8-14/h10-11H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate?
tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate is sourced from PubChem (CID 91576218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).