1-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

C12H19NO4 — CID 155046956

IUPAC1-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCCCCC12COCC(CC(=O)C1)N2C(=O)O
InChIInChI=1S/C12H19NO4/c1-2-3-4-12-6-10(14)5-9(7-17-8-12)13(12)11(15)16/h9H,2-8H2,1H3,(H,15,16)
InChIKeyXTKKARWUFCSTNE-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.66
Rot. Bonds3

About 1-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

1-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 155046956) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name1-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID155046956
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCCCCC12COCC(CC(=O)C1)N2C(=O)O
InChIInChI=1S/C12H19NO4/c1-2-3-4-12-6-10(14)5-9(7-17-8-12)13(12)11(15)16/h9H,2-8H2,1H3,(H,15,16)
InChIKeyXTKKARWUFCSTNE-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of 1-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (CID 155046956) is 1-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for 1-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for 1-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is CCCCC12COCC(CC(=O)C1)N2C(=O)O.
What is the InChIKey of 1-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is XTKKARWUFCSTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-2-3-4-12-6-10(14)5-9(7-17-8-12)13(12)11(15)16/h9H,2-8H2,1H3,(H,15,16).
What are the key properties of 1-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
1-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 155046956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).