1-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone

C13H15NO — CID 126559698

IUPAC1-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone
SMILESCC(=O)C1[C@H]2CN(c3ccccc3)C[C@@H]12
InChIInChI=1S/C13H15NO/c1-9(15)13-11-7-14(8-12(11)13)10-5-3-2-4-6-10/h2-6,11-13H,7-8H2,1H3/t11-,12+,13?
InChIKeyICJNNBJCCRVSHF-FUNVUKJBSA-N
MW201.27 g/mol
LogP1.96
Rot. Bonds2

About 1-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone

1-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone (PubChem CID 126559698) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone
PubChem CID126559698
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone
SMILESCC(=O)C1[C@H]2CN(c3ccccc3)C[C@@H]12
InChIInChI=1S/C13H15NO/c1-9(15)13-11-7-14(8-12(11)13)10-5-3-2-4-6-10/h2-6,11-13H,7-8H2,1H3/t11-,12+,13?
InChIKeyICJNNBJCCRVSHF-FUNVUKJBSA-N
XLogP1.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone?
The IUPAC name of 1-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone (CID 126559698) is 1-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone.
What is the SMILES notation for 1-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone?
The canonical SMILES for 1-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone is CC(=O)C1[C@H]2CN(c3ccccc3)C[C@@H]12.
What is the InChIKey of 1-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone?
The InChIKey is ICJNNBJCCRVSHF-FUNVUKJBSA-N. The full InChI is InChI=1S/C13H15NO/c1-9(15)13-11-7-14(8-12(11)13)10-5-3-2-4-6-10/h2-6,11-13H,7-8H2,1H3/t11-,12+,13?.
What are the key properties of 1-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone?
1-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone has a molecular weight of 201.27 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone is sourced from PubChem (CID 126559698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).