6-[(1S)-1-phenylethyl]-6-azabicyclo[3.1.0]hexan-2-one

C13H15NO — CID 101182448

IUPAC6-[(1S)-1-phenylethyl]-6-azabicyclo[3.1.0]hexan-2-one
SMILESC[C@@H](c1ccccc1)N1C2CCC(=O)C21
InChIInChI=1S/C13H15NO/c1-9(10-5-3-2-4-6-10)14-11-7-8-12(15)13(11)14/h2-6,9,11,13H,7-8H2,1H3/t9-,11?,13?,14?/m0/s1
InChIKeyRKEVNVKWWMYPQR-FZSHRDKTSA-N
MW201.27 g/mol
LogP2.16
Rot. Bonds2

About 6-[(1S)-1-phenylethyl]-6-azabicyclo[3.1.0]hexan-2-one

6-[(1S)-1-phenylethyl]-6-azabicyclo[3.1.0]hexan-2-one (PubChem CID 101182448) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 6-[(1S)-1-phenylethyl]-6-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name6-[(1S)-1-phenylethyl]-6-azabicyclo[3.1.0]hexan-2-one
PubChem CID101182448
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name6-[(1S)-1-phenylethyl]-6-azabicyclo[3.1.0]hexan-2-one
SMILESC[C@@H](c1ccccc1)N1C2CCC(=O)C21
InChIInChI=1S/C13H15NO/c1-9(10-5-3-2-4-6-10)14-11-7-8-12(15)13(11)14/h2-6,9,11,13H,7-8H2,1H3/t9-,11?,13?,14?/m0/s1
InChIKeyRKEVNVKWWMYPQR-FZSHRDKTSA-N
XLogP2.16
TPSA20.08 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 ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine
CID 10976568
(4aR,8aS)-1-[(1R)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione
CID 7188279
(2S,4aS,8aS)-2-phenyl-1-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 102237905
1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470556
3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
CID 134961753
(3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 132550857
4-methyl-1-[(1S)-1-phenylethyl]piperidin-2-one
CID 53382448
9-(1-phenylethyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 55105792
(4S)-4-methyl-1-[(1S)-1-phenylethyl]azetidin-2-one
CID 11830202
4-[(1S)-1-aminoethyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 118476453
4-[(1S)-1-aminoethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 66713329
4-(1-aminoethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 54042387

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-phenylethyl]-6-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 6-[(1S)-1-phenylethyl]-6-azabicyclo[3.1.0]hexan-2-one (CID 101182448) is 6-[(1S)-1-phenylethyl]-6-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 6-[(1S)-1-phenylethyl]-6-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 6-[(1S)-1-phenylethyl]-6-azabicyclo[3.1.0]hexan-2-one is C[C@@H](c1ccccc1)N1C2CCC(=O)C21.
What is the InChIKey of 6-[(1S)-1-phenylethyl]-6-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is RKEVNVKWWMYPQR-FZSHRDKTSA-N. The full InChI is InChI=1S/C13H15NO/c1-9(10-5-3-2-4-6-10)14-11-7-8-12(15)13(11)14/h2-6,9,11,13H,7-8H2,1H3/t9-,11?,13?,14?/m0/s1.
What are the key properties of 6-[(1S)-1-phenylethyl]-6-azabicyclo[3.1.0]hexan-2-one?
6-[(1S)-1-phenylethyl]-6-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 201.27 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-phenylethyl]-6-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 101182448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).