tert-butyl 3-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]propanoate

C33H36F2N2O6 — CID 69199960

IUPACtert-butyl 3-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)COc1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C33H36F2N2O6/c1-33(2,3)43-30(40)18-19-36-29(39)20-42-26-14-6-22(7-15-26)31-27(16-17-28(38)21-4-8-23(34)9-5-21)32(41)37(31)25-12-10-24(35)11-13-25/h4-15,27-28,31,38H,16-20H2,1-3H3,(H,36,39)
InChIKeySVHGGUMVLCKWII-UHFFFAOYSA-N
MW594.65 g/mol
LogP5.41
Rot. Bonds12

About tert-butyl 3-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]propanoate

tert-butyl 3-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]propanoate (PubChem CID 69199960) has the molecular formula C33H36F2N2O6 and a molecular weight of 594.65 g/mol. Its IUPAC name is tert-butyl 3-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]propanoate
PubChem CID69199960
Molecular FormulaC33H36F2N2O6
Molecular Weight594.65 g/mol
Exact Mass594.25
IUPAC Nametert-butyl 3-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)COc1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C33H36F2N2O6/c1-33(2,3)43-30(40)18-19-36-29(39)20-42-26-14-6-22(7-15-26)31-27(16-17-28(38)21-4-8-23(34)9-5-21)32(41)37(31)25-12-10-24(35)11-13-25/h4-15,27-28,31,38H,16-20H2,1-3H3,(H,36,39)
InChIKeySVHGGUMVLCKWII-UHFFFAOYSA-N
XLogP5.41
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]propanoate (CID 69199960) is tert-butyl 3-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]propanoate is CC(C)(C)OC(=O)CCNC(=O)COc1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1.
What is the InChIKey of tert-butyl 3-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]propanoate?
The InChIKey is SVHGGUMVLCKWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N2O6/c1-33(2,3)43-30(40)18-19-36-29(39)20-42-26-14-6-22(7-15-26)31-27(16-17-28(38)21-4-8-23(34)9-5-21)32(41)37(31)25-12-10-24(35)11-13-25/h4-15,27-28,31,38H,16-20H2,1-3H3,(H,36,39).
What are the key properties of tert-butyl 3-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]propanoate?
tert-butyl 3-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]propanoate has a molecular weight of 594.65 g/mol, XLogP of 5.41, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]propanoate is sourced from PubChem (CID 69199960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).