[(2S,3S)-2-(2-methoxynaphthalen-1-yl)-4-oxoazetidin-3-yl] benzoate

C21H17NO4 — CID 15419485

IUPAC[(2S,3S)-2-(2-methoxynaphthalen-1-yl)-4-oxoazetidin-3-yl] benzoate
SMILESCOc1ccc2ccccc2c1[C@@H]1NC(=O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H17NO4/c1-25-16-12-11-13-7-5-6-10-15(13)17(16)18-19(20(23)22-18)26-21(24)14-8-3-2-4-9-14/h2-12,18-19H,1H3,(H,22,23)/t18-,19-/m0/s1
InChIKeyKNKIZWKDDIRDBJ-OALUTQOASA-N
MW347.37 g/mol
LogP3.24
Rot. Bonds4

About [(2S,3S)-2-(2-methoxynaphthalen-1-yl)-4-oxoazetidin-3-yl] benzoate

[(2S,3S)-2-(2-methoxynaphthalen-1-yl)-4-oxoazetidin-3-yl] benzoate (PubChem CID 15419485) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is [(2S,3S)-2-(2-methoxynaphthalen-1-yl)-4-oxoazetidin-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S)-2-(2-methoxynaphthalen-1-yl)-4-oxoazetidin-3-yl] benzoate
PubChem CID15419485
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name[(2S,3S)-2-(2-methoxynaphthalen-1-yl)-4-oxoazetidin-3-yl] benzoate
SMILESCOc1ccc2ccccc2c1[C@@H]1NC(=O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H17NO4/c1-25-16-12-11-13-7-5-6-10-15(13)17(16)18-19(20(23)22-18)26-21(24)14-8-3-2-4-9-14/h2-12,18-19H,1H3,(H,22,23)/t18-,19-/m0/s1
InChIKeyKNKIZWKDDIRDBJ-OALUTQOASA-N
XLogP3.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(2-methoxynaphthalen-1-yl)-4-oxoazetidin-3-yl] benzoate?
The IUPAC name of [(2S,3S)-2-(2-methoxynaphthalen-1-yl)-4-oxoazetidin-3-yl] benzoate (CID 15419485) is [(2S,3S)-2-(2-methoxynaphthalen-1-yl)-4-oxoazetidin-3-yl] benzoate.
What is the SMILES notation for [(2S,3S)-2-(2-methoxynaphthalen-1-yl)-4-oxoazetidin-3-yl] benzoate?
The canonical SMILES for [(2S,3S)-2-(2-methoxynaphthalen-1-yl)-4-oxoazetidin-3-yl] benzoate is COc1ccc2ccccc2c1[C@@H]1NC(=O)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S)-2-(2-methoxynaphthalen-1-yl)-4-oxoazetidin-3-yl] benzoate?
The InChIKey is KNKIZWKDDIRDBJ-OALUTQOASA-N. The full InChI is InChI=1S/C21H17NO4/c1-25-16-12-11-13-7-5-6-10-15(13)17(16)18-19(20(23)22-18)26-21(24)14-8-3-2-4-9-14/h2-12,18-19H,1H3,(H,22,23)/t18-,19-/m0/s1.
What are the key properties of [(2S,3S)-2-(2-methoxynaphthalen-1-yl)-4-oxoazetidin-3-yl] benzoate?
[(2S,3S)-2-(2-methoxynaphthalen-1-yl)-4-oxoazetidin-3-yl] benzoate has a molecular weight of 347.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(2-methoxynaphthalen-1-yl)-4-oxoazetidin-3-yl] benzoate is sourced from PubChem (CID 15419485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).