[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate

C25H27NO6 — CID 44550818

IUPAC[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate
SMILESCC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)CCc2ccccc2)C(=O)N1C(=O)CCc1ccccc1
InChIInChI=1S/C25H27NO6/c1-17(31-22(29)16-14-20-11-7-4-8-12-20)23-24(30)26(25(23)32-18(2)27)21(28)15-13-19-9-5-3-6-10-19/h3-12,17,23,25H,13-16H2,1-2H3/t17-,23+,25-/m1/s1
InChIKeyYUOHCVOFNZXISQ-WSNNEZGNSA-N
MW437.49 g/mol
LogP3.06
Rot. Bonds9

About [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate

[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate (PubChem CID 44550818) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate
PubChem CID44550818
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate
SMILESCC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)CCc2ccccc2)C(=O)N1C(=O)CCc1ccccc1
InChIInChI=1S/C25H27NO6/c1-17(31-22(29)16-14-20-11-7-4-8-12-20)23-24(30)26(25(23)32-18(2)27)21(28)15-13-19-9-5-3-6-10-19/h3-12,17,23,25H,13-16H2,1-2H3/t17-,23+,25-/m1/s1
InChIKeyYUOHCVOFNZXISQ-WSNNEZGNSA-N
XLogP3.06
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate?
The IUPAC name of [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate (CID 44550818) is [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate.
What is the SMILES notation for [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate?
The canonical SMILES for [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate is CC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)CCc2ccccc2)C(=O)N1C(=O)CCc1ccccc1.
What is the InChIKey of [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate?
The InChIKey is YUOHCVOFNZXISQ-WSNNEZGNSA-N. The full InChI is InChI=1S/C25H27NO6/c1-17(31-22(29)16-14-20-11-7-4-8-12-20)23-24(30)26(25(23)32-18(2)27)21(28)15-13-19-9-5-3-6-10-19/h3-12,17,23,25H,13-16H2,1-2H3/t17-,23+,25-/m1/s1.
What are the key properties of [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate?
[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate has a molecular weight of 437.49 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate is sourced from PubChem (CID 44550818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).