methyl 3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoazetidin-3-yl]propanoate

C27H26FNO5 — CID 69122913

IUPACmethyl 3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoazetidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H26FNO5/c1-32-22-11-3-18(4-12-22)17-34-23-13-5-19(6-14-23)26-24(15-16-25(30)33-2)27(31)29(26)21-9-7-20(28)8-10-21/h3-14,24,26H,15-17H2,1-2H3/t24-,26-/m1/s1
InChIKeyBNKRVFOAEHDMTN-AOYPEHQESA-N
MW463.51 g/mol
LogP5.07
Rot. Bonds9

About methyl 3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoazetidin-3-yl]propanoate

methyl 3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoazetidin-3-yl]propanoate (PubChem CID 69122913) has the molecular formula C27H26FNO5 and a molecular weight of 463.51 g/mol. Its IUPAC name is methyl 3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoazetidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoazetidin-3-yl]propanoate
PubChem CID69122913
Molecular FormulaC27H26FNO5
Molecular Weight463.51 g/mol
Exact Mass463.18
IUPAC Namemethyl 3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoazetidin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H26FNO5/c1-32-22-11-3-18(4-12-22)17-34-23-13-5-19(6-14-23)26-24(15-16-25(30)33-2)27(31)29(26)21-9-7-20(28)8-10-21/h3-14,24,26H,15-17H2,1-2H3/t24-,26-/m1/s1
InChIKeyBNKRVFOAEHDMTN-AOYPEHQESA-N
XLogP5.07
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoazetidin-3-yl]propanoate?
The IUPAC name of methyl 3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoazetidin-3-yl]propanoate (CID 69122913) is methyl 3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoazetidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoazetidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoazetidin-3-yl]propanoate is COC(=O)CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(OCc2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoazetidin-3-yl]propanoate?
The InChIKey is BNKRVFOAEHDMTN-AOYPEHQESA-N. The full InChI is InChI=1S/C27H26FNO5/c1-32-22-11-3-18(4-12-22)17-34-23-13-5-19(6-14-23)26-24(15-16-25(30)33-2)27(31)29(26)21-9-7-20(28)8-10-21/h3-14,24,26H,15-17H2,1-2H3/t24-,26-/m1/s1.
What are the key properties of methyl 3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoazetidin-3-yl]propanoate?
methyl 3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoazetidin-3-yl]propanoate has a molecular weight of 463.51 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoazetidin-3-yl]propanoate is sourced from PubChem (CID 69122913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).