9-propanoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid

C11H18N2O4 — CID 22490275

IUPAC9-propanoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCCC(=O)OC1C2CNCC1CN(C(=O)O)C2
InChIInChI=1S/C11H18N2O4/c1-2-9(14)17-10-7-3-12-4-8(10)6-13(5-7)11(15)16/h7-8,10,12H,2-6H2,1H3,(H,15,16)
InChIKeyXUCBKXJRHTUEHY-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.14
Rot. Bonds2

About 9-propanoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid

9-propanoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 22490275) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 9-propanoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name9-propanoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID22490275
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name9-propanoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCCC(=O)OC1C2CNCC1CN(C(=O)O)C2
InChIInChI=1S/C11H18N2O4/c1-2-9(14)17-10-7-3-12-4-8(10)6-13(5-7)11(15)16/h7-8,10,12H,2-6H2,1H3,(H,15,16)
InChIKeyXUCBKXJRHTUEHY-UHFFFAOYSA-N
XLogP0.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-propanoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 9-propanoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid (CID 22490275) is 9-propanoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 9-propanoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 9-propanoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid is CCC(=O)OC1C2CNCC1CN(C(=O)O)C2.
What is the InChIKey of 9-propanoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is XUCBKXJRHTUEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-2-9(14)17-10-7-3-12-4-8(10)6-13(5-7)11(15)16/h7-8,10,12H,2-6H2,1H3,(H,15,16).
What are the key properties of 9-propanoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?
9-propanoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 242.27 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propanoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 22490275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).