3-[3-(aminomethyl)pentan-3-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

C12H20N2O3 — CID 102690205

IUPAC3-[3-(aminomethyl)pentan-3-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCCC(CC)(CN)N1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C12H20N2O3/c1-3-12(4-2,7-13)14-10(15)8-5-6-9(17-8)11(14)16/h8-9H,3-7,13H2,1-2H3
InChIKeyPHOSHSVVGWEXNX-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.42
Rot. Bonds4

About 3-[3-(aminomethyl)pentan-3-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

3-[3-(aminomethyl)pentan-3-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 102690205) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-[3-(aminomethyl)pentan-3-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[3-(aminomethyl)pentan-3-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID102690205
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name3-[3-(aminomethyl)pentan-3-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCCC(CC)(CN)N1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C12H20N2O3/c1-3-12(4-2,7-13)14-10(15)8-5-6-9(17-8)11(14)16/h8-9H,3-7,13H2,1-2H3
InChIKeyPHOSHSVVGWEXNX-UHFFFAOYSA-N
XLogP0.42
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(aminomethyl)pentan-3-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione with MolForge

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Related Compounds

2-[3-(aminomethyl)pentan-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 63764277
3-(3-amino-2,2-dimethylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689233
3-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 106226628
3-[2-(ethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690186
3-[[4-(aminomethyl)phenyl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689204
2-ethyl-2-(2-ethylpiperidin-1-yl)butan-1-amine
CID 43266390
3-but-3-yn-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690305
3-[1-(hydroxymethyl)cyclobutyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690157
2-(methoxymethyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-1-amine
CID 66391298
2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylbutanoic acid
CID 102689407
3,8-dioxabicyclo[3.2.1]octane-2,4-dione
CID 13425799
3-(1-hydroxy-3-methylbutan-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690137

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)pentan-3-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[3-(aminomethyl)pentan-3-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 102690205) is 3-[3-(aminomethyl)pentan-3-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[3-(aminomethyl)pentan-3-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[3-(aminomethyl)pentan-3-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is CCC(CC)(CN)N1C(=O)C2CCC(O2)C1=O.
What is the InChIKey of 3-[3-(aminomethyl)pentan-3-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is PHOSHSVVGWEXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-3-12(4-2,7-13)14-10(15)8-5-6-9(17-8)11(14)16/h8-9H,3-7,13H2,1-2H3.
What are the key properties of 3-[3-(aminomethyl)pentan-3-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[3-(aminomethyl)pentan-3-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 240.30 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)pentan-3-yl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 102690205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).