ethyl 2-methyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate

C12H21NO3 — CID 66392145

IUPACethyl 2-methyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate
SMILESCCOC(=O)C(C)CN1CC2CCC(C1)O2
InChIInChI=1S/C12H21NO3/c1-3-15-12(14)9(2)6-13-7-10-4-5-11(8-13)16-10/h9-11H,3-8H2,1-2H3
InChIKeyGJPHUXGGDRGAQT-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.05
Rot. Bonds4

About ethyl 2-methyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate

ethyl 2-methyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate (PubChem CID 66392145) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl 2-methyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate
PubChem CID66392145
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl 2-methyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate
SMILESCCOC(=O)C(C)CN1CC2CCC(C1)O2
InChIInChI=1S/C12H21NO3/c1-3-15-12(14)9(2)6-13-7-10-4-5-11(8-13)16-10/h9-11H,3-8H2,1-2H3
InChIKeyGJPHUXGGDRGAQT-UHFFFAOYSA-N
XLogP1.05
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 ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate?
The IUPAC name of ethyl 2-methyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate (CID 66392145) is ethyl 2-methyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate.
What is the SMILES notation for ethyl 2-methyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate?
The canonical SMILES for ethyl 2-methyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate is CCOC(=O)C(C)CN1CC2CCC(C1)O2.
What is the InChIKey of ethyl 2-methyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate?
The InChIKey is GJPHUXGGDRGAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-15-12(14)9(2)6-13-7-10-4-5-11(8-13)16-10/h9-11H,3-8H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate?
ethyl 2-methyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate has a molecular weight of 227.30 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoate is sourced from PubChem (CID 66392145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).