(1S,6S)-7-ethyl-7-azabicyclo[4.1.0]heptan-2-one

C8H13NO — CID 102395648

IUPAC(1S,6S)-7-ethyl-7-azabicyclo[4.1.0]heptan-2-one
SMILESCCN1[C@@H]2C(=O)CCC[C@@H]21
InChIInChI=1S/C8H13NO/c1-2-9-6-4-3-5-7(10)8(6)9/h6,8H,2-5H2,1H3/t6-,8-,9?/m0/s1
InChIKeyWCTYDWOOQCYEAJ-ICIOHDDNSA-N
MW139.20 g/mol
LogP0.81
Rot. Bonds1

About (1S,6S)-7-ethyl-7-azabicyclo[4.1.0]heptan-2-one

(1S,6S)-7-ethyl-7-azabicyclo[4.1.0]heptan-2-one (PubChem CID 102395648) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (1S,6S)-7-ethyl-7-azabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,6S)-7-ethyl-7-azabicyclo[4.1.0]heptan-2-one
PubChem CID102395648
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(1S,6S)-7-ethyl-7-azabicyclo[4.1.0]heptan-2-one
SMILESCCN1[C@@H]2C(=O)CCC[C@@H]21
InChIInChI=1S/C8H13NO/c1-2-9-6-4-3-5-7(10)8(6)9/h6,8H,2-5H2,1H3/t6-,8-,9?/m0/s1
InChIKeyWCTYDWOOQCYEAJ-ICIOHDDNSA-N
XLogP0.81
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,6S)-7-ethyl-7-azabicyclo[4.1.0]heptan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-7-ethyl-7-azabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,6S)-7-ethyl-7-azabicyclo[4.1.0]heptan-2-one (CID 102395648) is (1S,6S)-7-ethyl-7-azabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,6S)-7-ethyl-7-azabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,6S)-7-ethyl-7-azabicyclo[4.1.0]heptan-2-one is CCN1[C@@H]2C(=O)CCC[C@@H]21.
What is the InChIKey of (1S,6S)-7-ethyl-7-azabicyclo[4.1.0]heptan-2-one?
The InChIKey is WCTYDWOOQCYEAJ-ICIOHDDNSA-N. The full InChI is InChI=1S/C8H13NO/c1-2-9-6-4-3-5-7(10)8(6)9/h6,8H,2-5H2,1H3/t6-,8-,9?/m0/s1.
What are the key properties of (1S,6S)-7-ethyl-7-azabicyclo[4.1.0]heptan-2-one?
(1S,6S)-7-ethyl-7-azabicyclo[4.1.0]heptan-2-one has a molecular weight of 139.20 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-7-ethyl-7-azabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 102395648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).