3-(4-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione

C11H18N2O2 — CID 103551378

IUPAC3-(4-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESNCCCCN1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C11H18N2O2/c12-5-1-2-6-13-10(14)8-3-4-9(7-8)11(13)15/h8-9H,1-7,12H2
InChIKeyUISILWMZRPDVRI-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.51
Rot. Bonds4

About 3-(4-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione

3-(4-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 103551378) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-(4-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(4-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID103551378
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-(4-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESNCCCCN1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C11H18N2O2/c12-5-1-2-6-13-10(14)8-3-4-9(7-8)11(13)15/h8-9H,1-7,12H2
InChIKeyUISILWMZRPDVRI-UHFFFAOYSA-N
XLogP0.51
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(4-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione (CID 103551378) is 3-(4-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(4-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(4-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione is NCCCCN1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 3-(4-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is UISILWMZRPDVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c12-5-1-2-6-13-10(14)8-3-4-9(7-8)11(13)15/h8-9H,1-7,12H2.
What are the key properties of 3-(4-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
3-(4-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 210.28 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 103551378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).