benzyl 3-oxo-4-[(2R)-4-oxoazetidin-2-yl]butanoate

C14H15NO4 — CID 12795463

IUPACbenzyl 3-oxo-4-[(2R)-4-oxoazetidin-2-yl]butanoate
SMILESO=C(CC(=O)OCc1ccccc1)C[C@@H]1CC(=O)N1
InChIInChI=1S/C14H15NO4/c16-12(6-11-7-13(17)15-11)8-14(18)19-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,17)/t11-/m1/s1
InChIKeyFORNGWHHNDENIO-LLVKDONJSA-N
MW261.28 g/mol
LogP0.97
Rot. Bonds6

About benzyl 3-oxo-4-[(2R)-4-oxoazetidin-2-yl]butanoate

benzyl 3-oxo-4-[(2R)-4-oxoazetidin-2-yl]butanoate (PubChem CID 12795463) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is benzyl 3-oxo-4-[(2R)-4-oxoazetidin-2-yl]butanoate.

Molecular Properties

Compound Namebenzyl 3-oxo-4-[(2R)-4-oxoazetidin-2-yl]butanoate
PubChem CID12795463
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namebenzyl 3-oxo-4-[(2R)-4-oxoazetidin-2-yl]butanoate
SMILESO=C(CC(=O)OCc1ccccc1)C[C@@H]1CC(=O)N1
InChIInChI=1S/C14H15NO4/c16-12(6-11-7-13(17)15-11)8-14(18)19-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,17)/t11-/m1/s1
InChIKeyFORNGWHHNDENIO-LLVKDONJSA-N
XLogP0.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-oxo-4-[(2R)-4-oxoazetidin-2-yl]butanoate?
The IUPAC name of benzyl 3-oxo-4-[(2R)-4-oxoazetidin-2-yl]butanoate (CID 12795463) is benzyl 3-oxo-4-[(2R)-4-oxoazetidin-2-yl]butanoate.
What is the SMILES notation for benzyl 3-oxo-4-[(2R)-4-oxoazetidin-2-yl]butanoate?
The canonical SMILES for benzyl 3-oxo-4-[(2R)-4-oxoazetidin-2-yl]butanoate is O=C(CC(=O)OCc1ccccc1)C[C@@H]1CC(=O)N1.
What is the InChIKey of benzyl 3-oxo-4-[(2R)-4-oxoazetidin-2-yl]butanoate?
The InChIKey is FORNGWHHNDENIO-LLVKDONJSA-N. The full InChI is InChI=1S/C14H15NO4/c16-12(6-11-7-13(17)15-11)8-14(18)19-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,17)/t11-/m1/s1.
What are the key properties of benzyl 3-oxo-4-[(2R)-4-oxoazetidin-2-yl]butanoate?
benzyl 3-oxo-4-[(2R)-4-oxoazetidin-2-yl]butanoate has a molecular weight of 261.28 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-oxo-4-[(2R)-4-oxoazetidin-2-yl]butanoate is sourced from PubChem (CID 12795463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).