(1S,5S)-3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C13H21NO2 — CID 98153549

IUPAC(1S,5S)-3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCCCCCCCN1C(=O)[C@H]2C[C@@H]2C1=O
InChIInChI=1S/C13H21NO2/c1-2-3-4-5-6-7-8-14-12(15)10-9-11(10)13(14)16/h10-11H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyOARPPWYKZSLDTJ-QWRGUYRKSA-N
MW223.32 g/mol
LogP2.35
Rot. Bonds7

About (1S,5S)-3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione

(1S,5S)-3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 98153549) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (1S,5S)-3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name(1S,5S)-3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID98153549
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(1S,5S)-3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCCCCCCCN1C(=O)[C@H]2C[C@@H]2C1=O
InChIInChI=1S/C13H21NO2/c1-2-3-4-5-6-7-8-14-12(15)10-9-11(10)13(14)16/h10-11H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyOARPPWYKZSLDTJ-QWRGUYRKSA-N
XLogP2.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,5S)-3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of (1S,5S)-3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 98153549) is (1S,5S)-3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for (1S,5S)-3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for (1S,5S)-3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CCCCCCCCN1C(=O)[C@H]2C[C@@H]2C1=O.
What is the InChIKey of (1S,5S)-3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is OARPPWYKZSLDTJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-3-4-5-6-7-8-14-12(15)10-9-11(10)13(14)16/h10-11H,2-9H2,1H3/t10-,11-/m0/s1.
What are the key properties of (1S,5S)-3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
(1S,5S)-3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 223.32 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-octyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 98153549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).