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

C10H12ClFN2O4 — CID 56982771

IUPAC2-[3-[(2-chloroacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C(NC(=O)CCl)C1F
InChIInChI=1S/C10H12ClFN2O4/c1-4(2)7(10(17)18)14-8(12)6(9(14)16)13-5(15)3-11/h6-8H,1,3H2,2H3,(H,13,15)(H,17,18)
InChIKeyPXTMJXDZAPTRBB-UHFFFAOYSA-N
MW278.67 g/mol
LogP-0.12
Rot. Bonds5

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

2-[3-[(2-chloroacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid (PubChem CID 56982771) has the molecular formula C10H12ClFN2O4 and a molecular weight of 278.67 g/mol. Its IUPAC name is 2-[3-[(2-chloroacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-[3-[(2-chloroacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
PubChem CID56982771
Molecular FormulaC10H12ClFN2O4
Molecular Weight278.67 g/mol
Exact Mass278.05
IUPAC Name2-[3-[(2-chloroacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C(NC(=O)CCl)C1F
InChIInChI=1S/C10H12ClFN2O4/c1-4(2)7(10(17)18)14-8(12)6(9(14)16)13-5(15)3-11/h6-8H,1,3H2,2H3,(H,13,15)(H,17,18)
InChIKeyPXTMJXDZAPTRBB-UHFFFAOYSA-N
XLogP-0.12
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.67
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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
2-(3-Amino-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
CID 20407193
2-[3-[(2-Cyanoacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
CID 57071517
2-(3-Amino-2-chloro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
CID 56633423
2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-3-enoic acid
CID 57013108
3-(Chloromethyl)-2-[2-chloro-3-(2-methylbutanoylamino)-4-oxoazetidin-1-yl]but-3-enoic acid
CID 57090576
2-[(3S)-3-amino-2-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
CID 57170154
(2S)-3-(bromomethyl)-2-(2-chloro-3-formamido-4-oxoazetidin-1-yl)but-3-enoic acid
CID 88788166
2-[3-[(2-Chloroacetyl)amino]-2-chlorosulfinyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
CID 153825682
2-[3-[(2-Chloroacetyl)amino]-2-oxo-4-sulfinoazetidin-1-yl]-3-methylbut-3-enoic acid
CID 154477666
Methyl 2-(3-acetamido-2-chloro-4-oxoazetidin-1-yl)-3-(chloromethyl)but-3-enoate
CID 20281611
2-(3-Acetamido-2-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
CID 70591772

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloroacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
The IUPAC name of 2-[3-[(2-chloroacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid (CID 56982771) is 2-[3-[(2-chloroacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-[3-[(2-chloroacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
The canonical SMILES for 2-[3-[(2-chloroacetyl)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)CCl)C1F.
What is the InChIKey of 2-[3-[(2-chloroacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
The InChIKey is PXTMJXDZAPTRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN2O4/c1-4(2)7(10(17)18)14-8(12)6(9(14)16)13-5(15)3-11/h6-8H,1,3H2,2H3,(H,13,15)(H,17,18).
What are the key properties of 2-[3-[(2-chloroacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
2-[3-[(2-chloroacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid has a molecular weight of 278.67 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloroacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid is sourced from PubChem (CID 56982771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).