5-(2-phenylbutanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C15H17NO3 — CID 71790479

IUPAC5-(2-phenylbutanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCCC(C(=O)N1CC2CC1C(=O)O2)c1ccccc1
InChIInChI=1S/C15H17NO3/c1-2-12(10-6-4-3-5-7-10)14(17)16-9-11-8-13(16)15(18)19-11/h3-7,11-13H,2,8-9H2,1H3
InChIKeyNYISATWQTJIUKV-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.71
Rot. Bonds3

About 5-(2-phenylbutanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

5-(2-phenylbutanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 71790479) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-(2-phenylbutanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name5-(2-phenylbutanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID71790479
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name5-(2-phenylbutanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCCC(C(=O)N1CC2CC1C(=O)O2)c1ccccc1
InChIInChI=1S/C15H17NO3/c1-2-12(10-6-4-3-5-7-10)14(17)16-9-11-8-13(16)15(18)19-11/h3-7,11-13H,2,8-9H2,1H3
InChIKeyNYISATWQTJIUKV-UHFFFAOYSA-N
XLogP1.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 21027759
3-phenylpropyl (3S)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 44350456
Lateritin
CID 194215
Bassiatin
CID 10038289
1-piperidin-1-ylpropan-2-yl (2S)-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxylate
CID 44264177
(3r,6r)-3-Benzyl-6-isopropyl-4-methylmorpholine-2,5-dione
CID 10084008
(3R,6S)-3-benzyl-4-methyl-6-propan-2-ylmorpholine-2,5-dione
CID 10491648
(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid
CID 71604416
(2S,4R)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid
CID 89681480
(1S)-9-methyl-3-(4-methylphenyl)-6-oxa-9-azatricyclo[5.2.1.04,8]decan-5-one
CID 44340334
3-phenylpropyl (3R)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 44349962
Methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884790

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylbutanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 5-(2-phenylbutanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 71790479) is 5-(2-phenylbutanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 5-(2-phenylbutanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 5-(2-phenylbutanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is CCC(C(=O)N1CC2CC1C(=O)O2)c1ccccc1.
What is the InChIKey of 5-(2-phenylbutanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is NYISATWQTJIUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-12(10-6-4-3-5-7-10)14(17)16-9-11-8-13(16)15(18)19-11/h3-7,11-13H,2,8-9H2,1H3.
What are the key properties of 5-(2-phenylbutanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
5-(2-phenylbutanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 259.31 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylbutanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 71790479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).