1-(3,5-dimethoxyphenyl)-3,3-dimethylazetidin-2-one

C13H17NO3 — CID 1488662

IUPAC1-(3,5-dimethoxyphenyl)-3,3-dimethylazetidin-2-one
SMILESCOc1cc(OC)cc(N2CC(C)(C)C2=O)c1
InChIInChI=1S/C13H17NO3/c1-13(2)8-14(12(13)15)9-5-10(16-3)7-11(6-9)17-4/h5-7H,8H2,1-4H3
InChIKeyHTNRVTHZLJUHAW-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.08
Rot. Bonds3

About 1-(3,5-dimethoxyphenyl)-3,3-dimethylazetidin-2-one

1-(3,5-dimethoxyphenyl)-3,3-dimethylazetidin-2-one (PubChem CID 1488662) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3,3-dimethylazetidin-2-one.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3,3-dimethylazetidin-2-one
PubChem CID1488662
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(3,5-dimethoxyphenyl)-3,3-dimethylazetidin-2-one
SMILESCOc1cc(OC)cc(N2CC(C)(C)C2=O)c1
InChIInChI=1S/C13H17NO3/c1-13(2)8-14(12(13)15)9-5-10(16-3)7-11(6-9)17-4/h5-7H,8H2,1-4H3
InChIKeyHTNRVTHZLJUHAW-UHFFFAOYSA-N
XLogP2.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3,3-dimethylazetidin-2-one?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3,3-dimethylazetidin-2-one (CID 1488662) is 1-(3,5-dimethoxyphenyl)-3,3-dimethylazetidin-2-one.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3,3-dimethylazetidin-2-one?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3,3-dimethylazetidin-2-one is COc1cc(OC)cc(N2CC(C)(C)C2=O)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3,3-dimethylazetidin-2-one?
The InChIKey is HTNRVTHZLJUHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2)8-14(12(13)15)9-5-10(16-3)7-11(6-9)17-4/h5-7H,8H2,1-4H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3,3-dimethylazetidin-2-one?
1-(3,5-dimethoxyphenyl)-3,3-dimethylazetidin-2-one has a molecular weight of 235.28 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3,3-dimethylazetidin-2-one is sourced from PubChem (CID 1488662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).