[1-[(2R,3S)-2,3-bis(4-methoxyphenyl)aziridin-2-yl]-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate

C28H28N2O6 — CID 22853374

IUPAC[1-[(2R,3S)-2,3-bis(4-methoxyphenyl)aziridin-2-yl]-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate
SMILESCOc1ccc(C2C(OC(C)=O)C(=O)N2[C@@]2(c3ccc(OC)cc3)N[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H28N2O6/c1-17(31)36-25-24(18-5-11-21(33-2)12-6-18)30(27(25)32)28(20-9-15-23(35-4)16-10-20)26(29-28)19-7-13-22(34-3)14-8-19/h5-16,24-26,29H,1-4H3/t24?,25?,26-,28+/m0/s1
InChIKeyQPVMVKYJSVGSGJ-YJDMXYDHSA-N
MW488.54 g/mol
LogP3.72
Rot. Bonds8

About [1-[(2R,3S)-2,3-bis(4-methoxyphenyl)aziridin-2-yl]-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate

[1-[(2R,3S)-2,3-bis(4-methoxyphenyl)aziridin-2-yl]-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate (PubChem CID 22853374) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is [1-[(2R,3S)-2,3-bis(4-methoxyphenyl)aziridin-2-yl]-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate.

Molecular Properties

Compound Name[1-[(2R,3S)-2,3-bis(4-methoxyphenyl)aziridin-2-yl]-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate
PubChem CID22853374
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name[1-[(2R,3S)-2,3-bis(4-methoxyphenyl)aziridin-2-yl]-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate
SMILESCOc1ccc(C2C(OC(C)=O)C(=O)N2[C@@]2(c3ccc(OC)cc3)N[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H28N2O6/c1-17(31)36-25-24(18-5-11-21(33-2)12-6-18)30(27(25)32)28(20-9-15-23(35-4)16-10-20)26(29-28)19-7-13-22(34-3)14-8-19/h5-16,24-26,29H,1-4H3/t24?,25?,26-,28+/m0/s1
InChIKeyQPVMVKYJSVGSGJ-YJDMXYDHSA-N
XLogP3.72
TPSA96.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,3S)-2,3-bis(4-methoxyphenyl)aziridin-2-yl]-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate?
The IUPAC name of [1-[(2R,3S)-2,3-bis(4-methoxyphenyl)aziridin-2-yl]-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate (CID 22853374) is [1-[(2R,3S)-2,3-bis(4-methoxyphenyl)aziridin-2-yl]-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate.
What is the SMILES notation for [1-[(2R,3S)-2,3-bis(4-methoxyphenyl)aziridin-2-yl]-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate?
The canonical SMILES for [1-[(2R,3S)-2,3-bis(4-methoxyphenyl)aziridin-2-yl]-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate is COc1ccc(C2C(OC(C)=O)C(=O)N2[C@@]2(c3ccc(OC)cc3)N[C@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of [1-[(2R,3S)-2,3-bis(4-methoxyphenyl)aziridin-2-yl]-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate?
The InChIKey is QPVMVKYJSVGSGJ-YJDMXYDHSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-17(31)36-25-24(18-5-11-21(33-2)12-6-18)30(27(25)32)28(20-9-15-23(35-4)16-10-20)26(29-28)19-7-13-22(34-3)14-8-19/h5-16,24-26,29H,1-4H3/t24?,25?,26-,28+/m0/s1.
What are the key properties of [1-[(2R,3S)-2,3-bis(4-methoxyphenyl)aziridin-2-yl]-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate?
[1-[(2R,3S)-2,3-bis(4-methoxyphenyl)aziridin-2-yl]-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate has a molecular weight of 488.54 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,3S)-2,3-bis(4-methoxyphenyl)aziridin-2-yl]-2-(4-methoxyphenyl)-4-oxoazetidin-3-yl] acetate is sourced from PubChem (CID 22853374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).