[(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] benzoate

C16H17NO5 — CID 11688072

IUPAC[(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] benzoate
SMILESCCOC(=O)/C=C1\NC(=O)[C@@H]1[C@@H](C)OC(=O)c1ccccc1
InChIInChI=1S/C16H17NO5/c1-3-21-13(18)9-12-14(15(19)17-12)10(2)22-16(20)11-7-5-4-6-8-11/h4-10,14H,3H2,1-2H3,(H,17,19)/b12-9-/t10-,14-/m1/s1
InChIKeySQGWGRYJQCPJBE-IFYRVJTJSA-N
MW303.31 g/mol
LogP1.42
Rot. Bonds5

About [(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] benzoate

[(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] benzoate (PubChem CID 11688072) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is [(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] benzoate
PubChem CID11688072
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name[(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] benzoate
SMILESCCOC(=O)/C=C1\NC(=O)[C@@H]1[C@@H](C)OC(=O)c1ccccc1
InChIInChI=1S/C16H17NO5/c1-3-21-13(18)9-12-14(15(19)17-12)10(2)22-16(20)11-7-5-4-6-8-11/h4-10,14H,3H2,1-2H3,(H,17,19)/b12-9-/t10-,14-/m1/s1
InChIKeySQGWGRYJQCPJBE-IFYRVJTJSA-N
XLogP1.42
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] benzoate?
The IUPAC name of [(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] benzoate (CID 11688072) is [(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] benzoate.
What is the SMILES notation for [(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] benzoate?
The canonical SMILES for [(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] benzoate is CCOC(=O)/C=C1\NC(=O)[C@@H]1[C@@H](C)OC(=O)c1ccccc1.
What is the InChIKey of [(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] benzoate?
The InChIKey is SQGWGRYJQCPJBE-IFYRVJTJSA-N. The full InChI is InChI=1S/C16H17NO5/c1-3-21-13(18)9-12-14(15(19)17-12)10(2)22-16(20)11-7-5-4-6-8-11/h4-10,14H,3H2,1-2H3,(H,17,19)/b12-9-/t10-,14-/m1/s1.
What are the key properties of [(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] benzoate?
[(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] benzoate has a molecular weight of 303.31 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2Z,3S)-2-(2-ethoxy-2-oxoethylidene)-4-oxoazetidin-3-yl]ethyl] benzoate is sourced from PubChem (CID 11688072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).