[(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(3-phenylpropanoyl)azetidin-2-yl] acetate

C16H19NO5 — CID 44550695

IUPAC[(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(3-phenylpropanoyl)azetidin-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1C(=O)CCc1ccccc1
InChIInChI=1S/C16H19NO5/c1-10(18)14-15(21)17(16(14)22-11(2)19)13(20)9-8-12-6-4-3-5-7-12/h3-7,10,14,16,18H,8-9H2,1-2H3/t10-,14+,16-/m1/s1
InChIKeySXWHUHKELIRGEX-FUEDEBDSSA-N
MW305.33 g/mol
LogP0.87
Rot. Bonds5

About [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(3-phenylpropanoyl)azetidin-2-yl] acetate

[(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(3-phenylpropanoyl)azetidin-2-yl] acetate (PubChem CID 44550695) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(3-phenylpropanoyl)azetidin-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(3-phenylpropanoyl)azetidin-2-yl] acetate
PubChem CID44550695
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name[(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(3-phenylpropanoyl)azetidin-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1C(=O)CCc1ccccc1
InChIInChI=1S/C16H19NO5/c1-10(18)14-15(21)17(16(14)22-11(2)19)13(20)9-8-12-6-4-3-5-7-12/h3-7,10,14,16,18H,8-9H2,1-2H3/t10-,14+,16-/m1/s1
InChIKeySXWHUHKELIRGEX-FUEDEBDSSA-N
XLogP0.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(3-phenylpropanoyl)azetidin-2-yl] acetate?
The IUPAC name of [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(3-phenylpropanoyl)azetidin-2-yl] acetate (CID 44550695) is [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(3-phenylpropanoyl)azetidin-2-yl] acetate.
What is the SMILES notation for [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(3-phenylpropanoyl)azetidin-2-yl] acetate?
The canonical SMILES for [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(3-phenylpropanoyl)azetidin-2-yl] acetate is CC(=O)O[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1C(=O)CCc1ccccc1.
What is the InChIKey of [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(3-phenylpropanoyl)azetidin-2-yl] acetate?
The InChIKey is SXWHUHKELIRGEX-FUEDEBDSSA-N. The full InChI is InChI=1S/C16H19NO5/c1-10(18)14-15(21)17(16(14)22-11(2)19)13(20)9-8-12-6-4-3-5-7-12/h3-7,10,14,16,18H,8-9H2,1-2H3/t10-,14+,16-/m1/s1.
What are the key properties of [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(3-phenylpropanoyl)azetidin-2-yl] acetate?
[(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(3-phenylpropanoyl)azetidin-2-yl] acetate has a molecular weight of 305.33 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(3-phenylpropanoyl)azetidin-2-yl] acetate is sourced from PubChem (CID 44550695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).