4-(3-amino-4-oxoazetidin-2-yl)but-2-enoic acid

C7H10N2O3 — CID 57003013

IUPAC4-(3-amino-4-oxoazetidin-2-yl)but-2-enoic acid
SMILESNC1C(=O)NC1CC=CC(=O)O
InChIInChI=1S/C7H10N2O3/c8-6-4(9-7(6)12)2-1-3-5(10)11/h1,3-4,6H,2,8H2,(H,9,12)(H,10,11)
InChIKeyWTKKNQXURIBNDL-UHFFFAOYSA-N
MW170.17 g/mol
LogP-1.16
Rot. Bonds3

About 4-(3-amino-4-oxoazetidin-2-yl)but-2-enoic acid

4-(3-amino-4-oxoazetidin-2-yl)but-2-enoic acid (PubChem CID 57003013) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 4-(3-amino-4-oxoazetidin-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(3-amino-4-oxoazetidin-2-yl)but-2-enoic acid
PubChem CID57003013
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name4-(3-amino-4-oxoazetidin-2-yl)but-2-enoic acid
SMILESNC1C(=O)NC1CC=CC(=O)O
InChIInChI=1S/C7H10N2O3/c8-6-4(9-7(6)12)2-1-3-5(10)11/h1,3-4,6H,2,8H2,(H,9,12)(H,10,11)
InChIKeyWTKKNQXURIBNDL-UHFFFAOYSA-N
XLogP-1.16
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-oxoazetidin-2-yl)but-2-enoic acid?
The IUPAC name of 4-(3-amino-4-oxoazetidin-2-yl)but-2-enoic acid (CID 57003013) is 4-(3-amino-4-oxoazetidin-2-yl)but-2-enoic acid.
What is the SMILES notation for 4-(3-amino-4-oxoazetidin-2-yl)but-2-enoic acid?
The canonical SMILES for 4-(3-amino-4-oxoazetidin-2-yl)but-2-enoic acid is NC1C(=O)NC1CC=CC(=O)O.
What is the InChIKey of 4-(3-amino-4-oxoazetidin-2-yl)but-2-enoic acid?
The InChIKey is WTKKNQXURIBNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c8-6-4(9-7(6)12)2-1-3-5(10)11/h1,3-4,6H,2,8H2,(H,9,12)(H,10,11).
What are the key properties of 4-(3-amino-4-oxoazetidin-2-yl)but-2-enoic acid?
4-(3-amino-4-oxoazetidin-2-yl)but-2-enoic acid has a molecular weight of 170.17 g/mol, XLogP of -1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-oxoazetidin-2-yl)but-2-enoic acid is sourced from PubChem (CID 57003013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).