(1S,5R)-1-acetyl-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-2-one

C15H17NO2 — CID 102533006

IUPAC(1S,5R)-1-acetyl-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC(=O)[C@]12C[C@H]1CN([C@@H](C)c1ccccc1)C2=O
InChIInChI=1S/C15H17NO2/c1-10(12-6-4-3-5-7-12)16-9-13-8-15(13,11(2)17)14(16)18/h3-7,10,13H,8-9H2,1-2H3/t10-,13-,15+/m0/s1
InChIKeyQDDQUFOHPQBQNI-VZJVUDMVSA-N
MW243.31 g/mol
LogP2.19
Rot. Bonds3

About (1S,5R)-1-acetyl-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-2-one

(1S,5R)-1-acetyl-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 102533006) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (1S,5R)-1-acetyl-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5R)-1-acetyl-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID102533006
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(1S,5R)-1-acetyl-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC(=O)[C@]12C[C@H]1CN([C@@H](C)c1ccccc1)C2=O
InChIInChI=1S/C15H17NO2/c1-10(12-6-4-3-5-7-12)16-9-13-8-15(13,11(2)17)14(16)18/h3-7,10,13H,8-9H2,1-2H3/t10-,13-,15+/m0/s1
InChIKeyQDDQUFOHPQBQNI-VZJVUDMVSA-N
XLogP2.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,5R)-1-acetyl-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-2-one with MolForge

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Related Compounds

(4R)-4-hydroxy-3,3-dimethyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 99770501
tert-butyl N-[2-oxo-3-(1-phenylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
CID 144619198
2-[4-oxo-5-[(1R)-1-phenylethyl]-5-azaspiro[2.4]heptan-7-yl]acetic acid
CID 143324738
(3S,4R)-4-(1-fluoropropyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid
CID 68860633
(2R)-5,6-dioxo-4-[(1R)-1-phenylethyl]piperazine-2-carboxylic acid
CID 142671782
S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate
CID 168704432
3-hydroxy-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-2-one
CID 58335409
tert-butyl N-[4-oxo-5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl]carbamate
CID 70917701
2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 10965971
2-methyl-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 131856193
3-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 142649009
1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-azepin-7-one
CID 135044353

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-acetyl-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5R)-1-acetyl-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-2-one (CID 102533006) is (1S,5R)-1-acetyl-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5R)-1-acetyl-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5R)-1-acetyl-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-2-one is CC(=O)[C@]12C[C@H]1CN([C@@H](C)c1ccccc1)C2=O.
What is the InChIKey of (1S,5R)-1-acetyl-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is QDDQUFOHPQBQNI-VZJVUDMVSA-N. The full InChI is InChI=1S/C15H17NO2/c1-10(12-6-4-3-5-7-12)16-9-13-8-15(13,11(2)17)14(16)18/h3-7,10,13H,8-9H2,1-2H3/t10-,13-,15+/m0/s1.
What are the key properties of (1S,5R)-1-acetyl-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-2-one?
(1S,5R)-1-acetyl-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 243.31 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-acetyl-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 102533006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).