2-[3-[(2-cyanoacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid

C11H12FN3O4 — CID 57071517

IUPAC2-[3-[(2-cyanoacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C(NC(=O)CC#N)C1F
InChIInChI=1S/C11H12FN3O4/c1-5(2)8(11(18)19)15-9(12)7(10(15)17)14-6(16)3-4-13/h7-9H,1,3H2,2H3,(H,14,16)(H,18,19)
InChIKeyWSWMTAPRMJPZRX-UHFFFAOYSA-N
MW269.23 g/mol
LogP-0.45
Rot. Bonds5

About 2-[3-[(2-cyanoacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid

2-[3-[(2-cyanoacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid (PubChem CID 57071517) has the molecular formula C11H12FN3O4 and a molecular weight of 269.23 g/mol. Its IUPAC name is 2-[3-[(2-cyanoacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-[3-[(2-cyanoacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
PubChem CID57071517
Molecular FormulaC11H12FN3O4
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name2-[3-[(2-cyanoacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C(NC(=O)CC#N)C1F
InChIInChI=1S/C11H12FN3O4/c1-5(2)8(11(18)19)15-9(12)7(10(15)17)14-6(16)3-4-13/h7-9H,1,3H2,2H3,(H,14,16)(H,18,19)
InChIKeyWSWMTAPRMJPZRX-UHFFFAOYSA-N
XLogP-0.45
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 20407163
CID 20407163
CID 20407193
CID 20407193
CID 56982771
CID 56982771
CID 20407189
CID 20407189
CID 20407192
CID 20407192
CID 56612854
CID 56612854
CID 57170154
CID 57170154
CID 88784559
CID 88784559
CID 70591772
CID 70591772

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-cyanoacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
The IUPAC name of 2-[3-[(2-cyanoacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid (CID 57071517) is 2-[3-[(2-cyanoacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-[3-[(2-cyanoacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
The canonical SMILES for 2-[3-[(2-cyanoacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid is C=C(C)C(C(=O)O)N1C(=O)C(NC(=O)CC#N)C1F.
What is the InChIKey of 2-[3-[(2-cyanoacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
The InChIKey is WSWMTAPRMJPZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O4/c1-5(2)8(11(18)19)15-9(12)7(10(15)17)14-6(16)3-4-13/h7-9H,1,3H2,2H3,(H,14,16)(H,18,19).
What are the key properties of 2-[3-[(2-cyanoacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
2-[3-[(2-cyanoacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid has a molecular weight of 269.23 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-cyanoacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid is sourced from PubChem (CID 57071517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).