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

C10H14N2O4 — CID 70591772

IUPAC2-(3-acetamido-2-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1CC(NC(C)=O)C1=O
InChIInChI=1S/C10H14N2O4/c1-5(2)8(10(15)16)12-4-7(9(12)14)11-6(3)13/h7-8H,1,4H2,2-3H3,(H,11,13)(H,15,16)
InChIKeyREACZHHGZWQNAX-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.64
Rot. Bonds4

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

2-(3-acetamido-2-oxoazetidin-1-yl)-3-methylbut-3-enoic acid (PubChem CID 70591772) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-(3-acetamido-2-oxoazetidin-1-yl)-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-(3-acetamido-2-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
PubChem CID70591772
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2-(3-acetamido-2-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1CC(NC(C)=O)C1=O
InChIInChI=1S/C10H14N2O4/c1-5(2)8(10(15)16)12-4-7(9(12)14)11-6(3)13/h7-8H,1,4H2,2-3H3,(H,11,13)(H,15,16)
InChIKeyREACZHHGZWQNAX-UHFFFAOYSA-N
XLogP-0.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Acetamido-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
CID 20407163
Tert-butyl 2-(3-acetamido-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoate
CID 20407166
2-(3-Amino-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
CID 20407193
2-[3-[(2-Chloroacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
CID 56982771
2-[3-[(2-Cyanoacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
CID 57071517
2-(3-Acetamido-2-fluoro-4-oxoazetidin-1-yl)-2-methylbut-3-enoic acid
CID 20407189
2-(3-Amino-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoate
CID 20407192
Methyl 2-(3-acetamido-2-oxo-4-sulfanylideneazetidin-1-yl)-3-methylbut-3-enoate
CID 12318536
2-(2-Chlorosulfinyl-3-formamido-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
CID 12780265
2-(3-Amino-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
CID 19891166
Tert-butyl 2-(3-amino-2-oxoazetidin-1-yl)-3-methylbut-3-enoate
CID 20346089
(6S)-3-methyl-8-oxo-7-(propanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 22795911

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamido-2-oxoazetidin-1-yl)-3-methylbut-3-enoic acid?
The IUPAC name of 2-(3-acetamido-2-oxoazetidin-1-yl)-3-methylbut-3-enoic acid (CID 70591772) is 2-(3-acetamido-2-oxoazetidin-1-yl)-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-(3-acetamido-2-oxoazetidin-1-yl)-3-methylbut-3-enoic acid?
The canonical SMILES for 2-(3-acetamido-2-oxoazetidin-1-yl)-3-methylbut-3-enoic acid is C=C(C)C(C(=O)O)N1CC(NC(C)=O)C1=O.
What is the InChIKey of 2-(3-acetamido-2-oxoazetidin-1-yl)-3-methylbut-3-enoic acid?
The InChIKey is REACZHHGZWQNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-5(2)8(10(15)16)12-4-7(9(12)14)11-6(3)13/h7-8H,1,4H2,2-3H3,(H,11,13)(H,15,16).
What are the key properties of 2-(3-acetamido-2-oxoazetidin-1-yl)-3-methylbut-3-enoic acid?
2-(3-acetamido-2-oxoazetidin-1-yl)-3-methylbut-3-enoic acid has a molecular weight of 226.23 g/mol, XLogP of -0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamido-2-oxoazetidin-1-yl)-3-methylbut-3-enoic acid is sourced from PubChem (CID 70591772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).