3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C12H19NO4 — CID 21255380

IUPAC3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCCOC(=O)CC1CC2CCC(C1)N2C(=O)O
InChIInChI=1S/C12H19NO4/c1-2-17-11(14)7-8-5-9-3-4-10(6-8)13(9)12(15)16/h8-10H,2-7H2,1H3,(H,15,16)
InChIKeyDCCFSXCWCYRNBV-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.86
Rot. Bonds3

About 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 21255380) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID21255380
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCCOC(=O)CC1CC2CCC(C1)N2C(=O)O
InChIInChI=1S/C12H19NO4/c1-2-17-11(14)7-8-5-9-3-4-10(6-8)13(9)12(15)16/h8-10H,2-7H2,1H3,(H,15,16)
InChIKeyDCCFSXCWCYRNBV-UHFFFAOYSA-N
XLogP1.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 21255380) is 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid is CCOC(=O)CC1CC2CCC(C1)N2C(=O)O.
What is the InChIKey of 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is DCCFSXCWCYRNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-2-17-11(14)7-8-5-9-3-4-10(6-8)13(9)12(15)16/h8-10H,2-7H2,1H3,(H,15,16).
What are the key properties of 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 21255380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).