3-(2-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one

C12H13NO3 — CID 84786579

IUPAC3-(2-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
SMILESCOc1ccccc1N1CC2CC(O2)C1=O
InChIInChI=1S/C12H13NO3/c1-15-10-5-3-2-4-9(10)13-7-8-6-11(16-8)12(13)14/h2-5,8,11H,6-7H2,1H3
InChIKeyNUZUONNCEIBLJJ-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.20
Rot. Bonds2

About 3-(2-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one

3-(2-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one (PubChem CID 84786579) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
PubChem CID84786579
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(2-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
SMILESCOc1ccccc1N1CC2CC(O2)C1=O
InChIInChI=1S/C12H13NO3/c1-15-10-5-3-2-4-9(10)13-7-8-6-11(16-8)12(13)14/h2-5,8,11H,6-7H2,1H3
InChIKeyNUZUONNCEIBLJJ-UHFFFAOYSA-N
XLogP1.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
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(3S,5R)-1-(2-methoxyphenyl)-3,5-dimethylpiperidine
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(3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075915
4-(2-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine
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1-(2-methoxyphenyl)-5-methylpiperazine-2,3-dione
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(1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124715203
1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941796
(5S)-1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one
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1-(2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670200
4-(2-methoxyphenyl)morpholine-2,6-dione
CID 63779029
2-(2-methoxyphenyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 102474362
2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2847719

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
The IUPAC name of 3-(2-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one (CID 84786579) is 3-(2-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
The canonical SMILES for 3-(2-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one is COc1ccccc1N1CC2CC(O2)C1=O.
What is the InChIKey of 3-(2-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
The InChIKey is NUZUONNCEIBLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-15-10-5-3-2-4-9(10)13-7-8-6-11(16-8)12(13)14/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 3-(2-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
3-(2-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one has a molecular weight of 219.24 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 84786579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).