7-(2-ethyl-2-hydroxybutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C13H23NO3 — CID 114494996

IUPAC7-(2-ethyl-2-hydroxybutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC(O)(CC)CN1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C13H23NO3/c1-3-13(17,4-2)8-14-9-5-6-11(14)10(7-9)12(15)16/h9-11,17H,3-8H2,1-2H3,(H,15,16)
InChIKeySASDIJRDAHXEOB-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.48
Rot. Bonds5

About 7-(2-ethyl-2-hydroxybutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(2-ethyl-2-hydroxybutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 114494996) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 7-(2-ethyl-2-hydroxybutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(2-ethyl-2-hydroxybutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID114494996
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name7-(2-ethyl-2-hydroxybutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC(O)(CC)CN1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C13H23NO3/c1-3-13(17,4-2)8-14-9-5-6-11(14)10(7-9)12(15)16/h9-11,17H,3-8H2,1-2H3,(H,15,16)
InChIKeySASDIJRDAHXEOB-UHFFFAOYSA-N
XLogP1.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethyl-2-hydroxybutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(2-ethyl-2-hydroxybutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 114494996) is 7-(2-ethyl-2-hydroxybutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(2-ethyl-2-hydroxybutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(2-ethyl-2-hydroxybutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CCC(O)(CC)CN1C2CCC1C(C(=O)O)C2.
What is the InChIKey of 7-(2-ethyl-2-hydroxybutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SASDIJRDAHXEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-13(17,4-2)8-14-9-5-6-11(14)10(7-9)12(15)16/h9-11,17H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 7-(2-ethyl-2-hydroxybutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(2-ethyl-2-hydroxybutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethyl-2-hydroxybutyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 114494996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).