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

C17H21NO5 — CID 44550696

IUPAC[(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(4-phenylbutanoyl)azetidin-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1C(=O)CCCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-11(19)15-16(22)18(17(15)23-12(2)20)14(21)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11,15,17,19H,6,9-10H2,1-2H3/t11-,15+,17-/m1/s1
InChIKeyLOZABGXGQPEHQX-XQAQDONZSA-N
MW319.36 g/mol
LogP1.26
Rot. Bonds6

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

[(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(4-phenylbutanoyl)azetidin-2-yl] acetate (PubChem CID 44550696) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(4-phenylbutanoyl)azetidin-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(4-phenylbutanoyl)azetidin-2-yl] acetate
PubChem CID44550696
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name[(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(4-phenylbutanoyl)azetidin-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1C(=O)CCCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-11(19)15-16(22)18(17(15)23-12(2)20)14(21)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11,15,17,19H,6,9-10H2,1-2H3/t11-,15+,17-/m1/s1
InChIKeyLOZABGXGQPEHQX-XQAQDONZSA-N
XLogP1.26
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.26
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-(4-phenylbutanoyl)azetidin-2-yl] acetate?
The IUPAC name of [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(4-phenylbutanoyl)azetidin-2-yl] acetate (CID 44550696) is [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(4-phenylbutanoyl)azetidin-2-yl] acetate.
What is the SMILES notation for [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(4-phenylbutanoyl)azetidin-2-yl] acetate?
The canonical SMILES for [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(4-phenylbutanoyl)azetidin-2-yl] acetate is CC(=O)O[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1C(=O)CCCc1ccccc1.
What is the InChIKey of [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(4-phenylbutanoyl)azetidin-2-yl] acetate?
The InChIKey is LOZABGXGQPEHQX-XQAQDONZSA-N. The full InChI is InChI=1S/C17H21NO5/c1-11(19)15-16(22)18(17(15)23-12(2)20)14(21)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11,15,17,19H,6,9-10H2,1-2H3/t11-,15+,17-/m1/s1.
What are the key properties of [(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(4-phenylbutanoyl)azetidin-2-yl] acetate?
[(2R,3R)-3-[(1R)-1-hydroxyethyl]-4-oxo-1-(4-phenylbutanoyl)azetidin-2-yl] acetate has a molecular weight of 319.36 g/mol, XLogP of 1.26, 6 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-(4-phenylbutanoyl)azetidin-2-yl] acetate is sourced from PubChem (CID 44550696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).