8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C13H23NO2 — CID 20524123

IUPAC8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC(C)CCN1C2CCC1CC(C(=O)O)C2
InChIInChI=1S/C13H23NO2/c1-9(2)5-6-14-11-3-4-12(14)8-10(7-11)13(15)16/h9-12H,3-8H2,1-2H3,(H,15,16)
InChIKeyRAROAXMAZSADLQ-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.36
Rot. Bonds4

About 8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 20524123) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID20524123
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC(C)CCN1C2CCC1CC(C(=O)O)C2
InChIInChI=1S/C13H23NO2/c1-9(2)5-6-14-11-3-4-12(14)8-10(7-11)13(15)16/h9-12H,3-8H2,1-2H3,(H,15,16)
InChIKeyRAROAXMAZSADLQ-UHFFFAOYSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 20524123) is 8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CC(C)CCN1C2CCC1CC(C(=O)O)C2.
What is the InChIKey of 8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is RAROAXMAZSADLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-9(2)5-6-14-11-3-4-12(14)8-10(7-11)13(15)16/h9-12H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 225.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methylbutyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 20524123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).