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

C13H23NO3 — CID 115667546

IUPACtert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate
SMILESCC(C)(C)OC(=O)CCN1CC2CCC(C1)O2
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(15)6-7-14-8-10-4-5-11(9-14)16-10/h10-11H,4-9H2,1-3H3
InChIKeySGYVOYNFYWPSJM-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.58
Rot. Bonds3

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

tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate (PubChem CID 115667546) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate
PubChem CID115667546
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate
SMILESCC(C)(C)OC(=O)CCN1CC2CCC(C1)O2
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(15)6-7-14-8-10-4-5-11(9-14)16-10/h10-11H,4-9H2,1-3H3
InChIKeySGYVOYNFYWPSJM-UHFFFAOYSA-N
XLogP1.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate?
The IUPAC name of tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate (CID 115667546) is tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate?
The canonical SMILES for tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate is CC(C)(C)OC(=O)CCN1CC2CCC(C1)O2.
What is the InChIKey of tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate?
The InChIKey is SGYVOYNFYWPSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2,3)17-12(15)6-7-14-8-10-4-5-11(9-14)16-10/h10-11H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate?
tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate has a molecular weight of 241.33 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate is sourced from PubChem (CID 115667546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).