(1S,5R)-2-azabicyclo[3.2.1]octane-3,4-dione

C7H9NO2 — CID 155668799

IUPAC(1S,5R)-2-azabicyclo[3.2.1]octane-3,4-dione
SMILESO=C1N[C@H]2CC[C@H](C2)C1=O
InChIInChI=1S/C7H9NO2/c9-6-4-1-2-5(3-4)8-7(6)10/h4-5H,1-3H2,(H,8,10)/t4-,5+/m1/s1
InChIKeyMBBBGAOLIFOIGW-UHNVWZDZSA-N
MW139.15 g/mol
LogP-0.15
Rot. Bonds

About (1S,5R)-2-azabicyclo[3.2.1]octane-3,4-dione

(1S,5R)-2-azabicyclo[3.2.1]octane-3,4-dione (PubChem CID 155668799) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (1S,5R)-2-azabicyclo[3.2.1]octane-3,4-dione.

Molecular Properties

Compound Name(1S,5R)-2-azabicyclo[3.2.1]octane-3,4-dione
PubChem CID155668799
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(1S,5R)-2-azabicyclo[3.2.1]octane-3,4-dione
SMILESO=C1N[C@H]2CC[C@H](C2)C1=O
InChIInChI=1S/C7H9NO2/c9-6-4-1-2-5(3-4)8-7(6)10/h4-5H,1-3H2,(H,8,10)/t4-,5+/m1/s1
InChIKeyMBBBGAOLIFOIGW-UHNVWZDZSA-N
XLogP-0.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5R)-2-azabicyclo[3.2.1]octane-3,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone
CID 139469180
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dione
CID 68535573
2-azabicyclo[2.2.1]heptane-3-thione
CID 71376025
tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone
CID 155116648
(1R,7S)-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione
CID 57196131
(1S,3E,4S)-3-ethylidenebicyclo[2.2.1]heptan-2-one
CID 98512036
tricyclo[6.2.1.02,7]undec-2(7)-ene-3,6-dione
CID 13070254
4,6-dihydroxypiperidine-2,3-dione
CID 90948987
bicyclo[3.3.1]nonane-2,3,4-trione
CID 91546154
(1S,3R,6S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
CID 12649555
2-hydroxy-6-azabicyclo[3.2.1]octan-7-one
CID 119053637
2-azatricyclo[11.7.2.23,11]tetracosan-12-one
CID 138534164

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-azabicyclo[3.2.1]octane-3,4-dione?
The IUPAC name of (1S,5R)-2-azabicyclo[3.2.1]octane-3,4-dione (CID 155668799) is (1S,5R)-2-azabicyclo[3.2.1]octane-3,4-dione.
What is the SMILES notation for (1S,5R)-2-azabicyclo[3.2.1]octane-3,4-dione?
The canonical SMILES for (1S,5R)-2-azabicyclo[3.2.1]octane-3,4-dione is O=C1N[C@H]2CC[C@H](C2)C1=O.
What is the InChIKey of (1S,5R)-2-azabicyclo[3.2.1]octane-3,4-dione?
The InChIKey is MBBBGAOLIFOIGW-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H9NO2/c9-6-4-1-2-5(3-4)8-7(6)10/h4-5H,1-3H2,(H,8,10)/t4-,5+/m1/s1.
What are the key properties of (1S,5R)-2-azabicyclo[3.2.1]octane-3,4-dione?
(1S,5R)-2-azabicyclo[3.2.1]octane-3,4-dione has a molecular weight of 139.15 g/mol, XLogP of -0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-azabicyclo[3.2.1]octane-3,4-dione is sourced from PubChem (CID 155668799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).