2-(3-acetamido-2-chloro-4-oxoazetidin-1-yl)-4-methoxy-3-methylbut-2-enoic acid

C11H15ClN2O5 — CID 70591767

IUPAC2-(3-acetamido-2-chloro-4-oxoazetidin-1-yl)-4-methoxy-3-methylbut-2-enoic acid
SMILESCOCC(C)=C(C(=O)O)N1C(=O)C(NC(C)=O)C1Cl
InChIInChI=1S/C11H15ClN2O5/c1-5(4-19-3)8(11(17)18)14-9(12)7(10(14)16)13-6(2)15/h7,9H,4H2,1-3H3,(H,13,15)(H,17,18)
InChIKeyUYXHYCSATAKYRM-UHFFFAOYSA-N
MW290.70 g/mol
LogP-0.10
Rot. Bonds5

About 2-(3-acetamido-2-chloro-4-oxoazetidin-1-yl)-4-methoxy-3-methylbut-2-enoic acid

2-(3-acetamido-2-chloro-4-oxoazetidin-1-yl)-4-methoxy-3-methylbut-2-enoic acid (PubChem CID 70591767) has the molecular formula C11H15ClN2O5 and a molecular weight of 290.70 g/mol. Its IUPAC name is 2-(3-acetamido-2-chloro-4-oxoazetidin-1-yl)-4-methoxy-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name2-(3-acetamido-2-chloro-4-oxoazetidin-1-yl)-4-methoxy-3-methylbut-2-enoic acid
PubChem CID70591767
Molecular FormulaC11H15ClN2O5
Molecular Weight290.70 g/mol
Exact Mass290.07
IUPAC Name2-(3-acetamido-2-chloro-4-oxoazetidin-1-yl)-4-methoxy-3-methylbut-2-enoic acid
SMILESCOCC(C)=C(C(=O)O)N1C(=O)C(NC(C)=O)C1Cl
InChIInChI=1S/C11H15ClN2O5/c1-5(4-19-3)8(11(17)18)14-9(12)7(10(14)16)13-6(2)15/h7,9H,4H2,1-3H3,(H,13,15)(H,17,18)
InChIKeyUYXHYCSATAKYRM-UHFFFAOYSA-N
XLogP-0.10
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.70
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamido-2-chloro-4-oxoazetidin-1-yl)-4-methoxy-3-methylbut-2-enoic acid?
The IUPAC name of 2-(3-acetamido-2-chloro-4-oxoazetidin-1-yl)-4-methoxy-3-methylbut-2-enoic acid (CID 70591767) is 2-(3-acetamido-2-chloro-4-oxoazetidin-1-yl)-4-methoxy-3-methylbut-2-enoic acid.
What is the SMILES notation for 2-(3-acetamido-2-chloro-4-oxoazetidin-1-yl)-4-methoxy-3-methylbut-2-enoic acid?
The canonical SMILES for 2-(3-acetamido-2-chloro-4-oxoazetidin-1-yl)-4-methoxy-3-methylbut-2-enoic acid is COCC(C)=C(C(=O)O)N1C(=O)C(NC(C)=O)C1Cl.
What is the InChIKey of 2-(3-acetamido-2-chloro-4-oxoazetidin-1-yl)-4-methoxy-3-methylbut-2-enoic acid?
The InChIKey is UYXHYCSATAKYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O5/c1-5(4-19-3)8(11(17)18)14-9(12)7(10(14)16)13-6(2)15/h7,9H,4H2,1-3H3,(H,13,15)(H,17,18).
What are the key properties of 2-(3-acetamido-2-chloro-4-oxoazetidin-1-yl)-4-methoxy-3-methylbut-2-enoic acid?
2-(3-acetamido-2-chloro-4-oxoazetidin-1-yl)-4-methoxy-3-methylbut-2-enoic acid has a molecular weight of 290.70 g/mol, XLogP of -0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamido-2-chloro-4-oxoazetidin-1-yl)-4-methoxy-3-methylbut-2-enoic acid is sourced from PubChem (CID 70591767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).