2-[(2S,3S)-2-(2-hydroxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]acetic acid

C17H15NO5 — CID 95988582

IUPAC2-[(2S,3S)-2-(2-hydroxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H](Oc2ccccc2)[C@@H]1c1ccccc1O
InChIInChI=1S/C17H15NO5/c19-13-9-5-4-8-12(13)15-16(17(22)18(15)10-14(20)21)23-11-6-2-1-3-7-11/h1-9,15-16,19H,10H2,(H,20,21)/t15-,16-/m0/s1
InChIKeyXCUTXZYWXRZWSL-HOTGVXAUSA-N
MW313.31 g/mol
LogP1.81
Rot. Bonds5

About 2-[(2S,3S)-2-(2-hydroxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]acetic acid

2-[(2S,3S)-2-(2-hydroxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]acetic acid (PubChem CID 95988582) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[(2S,3S)-2-(2-hydroxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S)-2-(2-hydroxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]acetic acid
PubChem CID95988582
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name2-[(2S,3S)-2-(2-hydroxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H](Oc2ccccc2)[C@@H]1c1ccccc1O
InChIInChI=1S/C17H15NO5/c19-13-9-5-4-8-12(13)15-16(17(22)18(15)10-14(20)21)23-11-6-2-1-3-7-11/h1-9,15-16,19H,10H2,(H,20,21)/t15-,16-/m0/s1
InChIKeyXCUTXZYWXRZWSL-HOTGVXAUSA-N
XLogP1.81
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-2-(2-hydroxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]acetic acid?
The IUPAC name of 2-[(2S,3S)-2-(2-hydroxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]acetic acid (CID 95988582) is 2-[(2S,3S)-2-(2-hydroxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S)-2-(2-hydroxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S)-2-(2-hydroxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]acetic acid is O=C(O)CN1C(=O)[C@@H](Oc2ccccc2)[C@@H]1c1ccccc1O.
What is the InChIKey of 2-[(2S,3S)-2-(2-hydroxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]acetic acid?
The InChIKey is XCUTXZYWXRZWSL-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H15NO5/c19-13-9-5-4-8-12(13)15-16(17(22)18(15)10-14(20)21)23-11-6-2-1-3-7-11/h1-9,15-16,19H,10H2,(H,20,21)/t15-,16-/m0/s1.
What are the key properties of 2-[(2S,3S)-2-(2-hydroxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]acetic acid?
2-[(2S,3S)-2-(2-hydroxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]acetic acid has a molecular weight of 313.31 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-2-(2-hydroxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]acetic acid is sourced from PubChem (CID 95988582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).