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

C25H23FN2O5 — CID 69138110

IUPAC[(2S,3R)-1-[bis(4-methoxyphenyl)methyl]-2-(3-fluoro-2-pyridinyl)-4-oxoazetidin-3-yl] acetate
SMILESCOc1ccc(C(c2ccc(OC)cc2)N2C(=O)[C@H](OC(C)=O)[C@@H]2c2ncccc2F)cc1
InChIInChI=1S/C25H23FN2O5/c1-15(29)33-24-23(21-20(26)5-4-14-27-21)28(25(24)30)22(16-6-10-18(31-2)11-7-16)17-8-12-19(32-3)13-9-17/h4-14,22-24H,1-3H3/t23-,24+/m0/s1
InChIKeyYQSJJXSKPBVYLF-BJKOFHAPSA-N
MW450.47 g/mol
LogP3.84
Rot. Bonds7

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

[(2S,3R)-1-[bis(4-methoxyphenyl)methyl]-2-(3-fluoro-2-pyridinyl)-4-oxoazetidin-3-yl] acetate (PubChem CID 69138110) has the molecular formula C25H23FN2O5 and a molecular weight of 450.47 g/mol. Its IUPAC name is [(2S,3R)-1-[bis(4-methoxyphenyl)methyl]-2-(3-fluoro-2-pyridinyl)-4-oxoazetidin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R)-1-[bis(4-methoxyphenyl)methyl]-2-(3-fluoro-2-pyridinyl)-4-oxoazetidin-3-yl] acetate
PubChem CID69138110
Molecular FormulaC25H23FN2O5
Molecular Weight450.47 g/mol
Exact Mass450.16
IUPAC Name[(2S,3R)-1-[bis(4-methoxyphenyl)methyl]-2-(3-fluoro-2-pyridinyl)-4-oxoazetidin-3-yl] acetate
SMILESCOc1ccc(C(c2ccc(OC)cc2)N2C(=O)[C@H](OC(C)=O)[C@@H]2c2ncccc2F)cc1
InChIInChI=1S/C25H23FN2O5/c1-15(29)33-24-23(21-20(26)5-4-14-27-21)28(25(24)30)22(16-6-10-18(31-2)11-7-16)17-8-12-19(32-3)13-9-17/h4-14,22-24H,1-3H3/t23-,24+/m0/s1
InChIKeyYQSJJXSKPBVYLF-BJKOFHAPSA-N
XLogP3.84
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[bis(4-methoxyphenyl)methyl]-2-(3-fluoro-2-pyridinyl)-4-oxoazetidin-3-yl] acetate?
The IUPAC name of [(2S,3R)-1-[bis(4-methoxyphenyl)methyl]-2-(3-fluoro-2-pyridinyl)-4-oxoazetidin-3-yl] acetate (CID 69138110) is [(2S,3R)-1-[bis(4-methoxyphenyl)methyl]-2-(3-fluoro-2-pyridinyl)-4-oxoazetidin-3-yl] acetate.
What is the SMILES notation for [(2S,3R)-1-[bis(4-methoxyphenyl)methyl]-2-(3-fluoro-2-pyridinyl)-4-oxoazetidin-3-yl] acetate?
The canonical SMILES for [(2S,3R)-1-[bis(4-methoxyphenyl)methyl]-2-(3-fluoro-2-pyridinyl)-4-oxoazetidin-3-yl] acetate is COc1ccc(C(c2ccc(OC)cc2)N2C(=O)[C@H](OC(C)=O)[C@@H]2c2ncccc2F)cc1.
What is the InChIKey of [(2S,3R)-1-[bis(4-methoxyphenyl)methyl]-2-(3-fluoro-2-pyridinyl)-4-oxoazetidin-3-yl] acetate?
The InChIKey is YQSJJXSKPBVYLF-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H23FN2O5/c1-15(29)33-24-23(21-20(26)5-4-14-27-21)28(25(24)30)22(16-6-10-18(31-2)11-7-16)17-8-12-19(32-3)13-9-17/h4-14,22-24H,1-3H3/t23-,24+/m0/s1.
What are the key properties of [(2S,3R)-1-[bis(4-methoxyphenyl)methyl]-2-(3-fluoro-2-pyridinyl)-4-oxoazetidin-3-yl] acetate?
[(2S,3R)-1-[bis(4-methoxyphenyl)methyl]-2-(3-fluoro-2-pyridinyl)-4-oxoazetidin-3-yl] acetate has a molecular weight of 450.47 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-[bis(4-methoxyphenyl)methyl]-2-(3-fluoro-2-pyridinyl)-4-oxoazetidin-3-yl] acetate is sourced from PubChem (CID 69138110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).