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

C12H21NO4 — CID 83226036

IUPAC3-(3-hydroxypropoxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCN1C2CCC1CC(OCCCO)(C(=O)O)C2
InChIInChI=1S/C12H21NO4/c1-13-9-3-4-10(13)8-12(7-9,11(15)16)17-6-2-5-14/h9-10,14H,2-8H2,1H3,(H,15,16)
InChIKeyLZFDHZVRLFWAJU-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.47
Rot. Bonds5

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

3-(3-hydroxypropoxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 83226036) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-(3-hydroxypropoxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-hydroxypropoxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID83226036
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-(3-hydroxypropoxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCN1C2CCC1CC(OCCCO)(C(=O)O)C2
InChIInChI=1S/C12H21NO4/c1-13-9-3-4-10(13)8-12(7-9,11(15)16)17-6-2-5-14/h9-10,14H,2-8H2,1H3,(H,15,16)
InChIKeyLZFDHZVRLFWAJU-UHFFFAOYSA-N
XLogP0.47
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropoxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 3-(3-hydroxypropoxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 83226036) is 3-(3-hydroxypropoxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 3-(3-hydroxypropoxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 3-(3-hydroxypropoxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CN1C2CCC1CC(OCCCO)(C(=O)O)C2.
What is the InChIKey of 3-(3-hydroxypropoxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is LZFDHZVRLFWAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-13-9-3-4-10(13)8-12(7-9,11(15)16)17-6-2-5-14/h9-10,14H,2-8H2,1H3,(H,15,16).
What are the key properties of 3-(3-hydroxypropoxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
3-(3-hydroxypropoxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropoxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 83226036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).