tert-butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate

C13H23NO3 — CID 66391737

IUPACtert-butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)N1CC2CCC(C1)O2
InChIInChI=1S/C13H23NO3/c1-9(12(15)17-13(2,3)4)14-7-10-5-6-11(8-14)16-10/h9-11H,5-8H2,1-4H3
InChIKeyAMRHQBXAPVWOCX-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.58
Rot. Bonds2

About tert-butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate

tert-butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate (PubChem CID 66391737) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate
PubChem CID66391737
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)N1CC2CCC(C1)O2
InChIInChI=1S/C13H23NO3/c1-9(12(15)17-13(2,3)4)14-7-10-5-6-11(8-14)16-10/h9-11H,5-8H2,1-4H3
InChIKeyAMRHQBXAPVWOCX-UHFFFAOYSA-N
XLogP1.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate?
The IUPAC name of tert-butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate (CID 66391737) is tert-butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate?
The canonical SMILES for tert-butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate is CC(C(=O)OC(C)(C)C)N1CC2CCC(C1)O2.
What is the InChIKey of tert-butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate?
The InChIKey is AMRHQBXAPVWOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9(12(15)17-13(2,3)4)14-7-10-5-6-11(8-14)16-10/h9-11H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate?
tert-butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate has a molecular weight of 241.33 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate is sourced from PubChem (CID 66391737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).