(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylhydrazinyl)-3-phenoxyazetidin-2-one

C18H19N3O4 — CID 102056068

IUPAC(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylhydrazinyl)-3-phenoxyazetidin-2-one
SMILESCN(C)NN1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N3O4/c1-20(2)19-21-16(12-8-9-14-15(10-12)24-11-23-14)17(18(21)22)25-13-6-4-3-5-7-13/h3-10,16-17,19H,11H2,1-2H3/t16-,17+/m1/s1
InChIKeyUUBXKSCJTRVUOP-SJORKVTESA-N
MW341.37 g/mol
LogP1.73
Rot. Bonds5

About (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylhydrazinyl)-3-phenoxyazetidin-2-one

(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylhydrazinyl)-3-phenoxyazetidin-2-one (PubChem CID 102056068) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylhydrazinyl)-3-phenoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylhydrazinyl)-3-phenoxyazetidin-2-one
PubChem CID102056068
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylhydrazinyl)-3-phenoxyazetidin-2-one
SMILESCN(C)NN1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N3O4/c1-20(2)19-21-16(12-8-9-14-15(10-12)24-11-23-14)17(18(21)22)25-13-6-4-3-5-7-13/h3-10,16-17,19H,11H2,1-2H3/t16-,17+/m1/s1
InChIKeyUUBXKSCJTRVUOP-SJORKVTESA-N
XLogP1.73
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylhydrazinyl)-3-phenoxyazetidin-2-one?
The IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylhydrazinyl)-3-phenoxyazetidin-2-one (CID 102056068) is (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylhydrazinyl)-3-phenoxyazetidin-2-one.
What is the SMILES notation for (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylhydrazinyl)-3-phenoxyazetidin-2-one?
The canonical SMILES for (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylhydrazinyl)-3-phenoxyazetidin-2-one is CN(C)NN1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylhydrazinyl)-3-phenoxyazetidin-2-one?
The InChIKey is UUBXKSCJTRVUOP-SJORKVTESA-N. The full InChI is InChI=1S/C18H19N3O4/c1-20(2)19-21-16(12-8-9-14-15(10-12)24-11-23-14)17(18(21)22)25-13-6-4-3-5-7-13/h3-10,16-17,19H,11H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylhydrazinyl)-3-phenoxyazetidin-2-one?
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylhydrazinyl)-3-phenoxyazetidin-2-one has a molecular weight of 341.37 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylhydrazinyl)-3-phenoxyazetidin-2-one is sourced from PubChem (CID 102056068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).