ethyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoate

C12H21NO3 — CID 66391161

IUPACethyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoate
SMILESCCOC(=O)CC(C)N1CC2CCC(C1)O2
InChIInChI=1S/C12H21NO3/c1-3-15-12(14)6-9(2)13-7-10-4-5-11(8-13)16-10/h9-11H,3-8H2,1-2H3
InChIKeyJHRUOKAGCVXOCO-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.19
Rot. Bonds4

About ethyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoate

ethyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoate (PubChem CID 66391161) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoate
PubChem CID66391161
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoate
SMILESCCOC(=O)CC(C)N1CC2CCC(C1)O2
InChIInChI=1S/C12H21NO3/c1-3-15-12(14)6-9(2)13-7-10-4-5-11(8-13)16-10/h9-11H,3-8H2,1-2H3
InChIKeyJHRUOKAGCVXOCO-UHFFFAOYSA-N
XLogP1.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoate?
The IUPAC name of ethyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoate (CID 66391161) is ethyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoate.
What is the SMILES notation for ethyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoate?
The canonical SMILES for ethyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoate is CCOC(=O)CC(C)N1CC2CCC(C1)O2.
What is the InChIKey of ethyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoate?
The InChIKey is JHRUOKAGCVXOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-15-12(14)6-9(2)13-7-10-4-5-11(8-13)16-10/h9-11H,3-8H2,1-2H3.
What are the key properties of ethyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoate?
ethyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoate has a molecular weight of 227.30 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoate is sourced from PubChem (CID 66391161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).