tert-butyl 2-(3-amino-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoate

C12H19FN2O3 — CID 70484310

IUPACtert-butyl 2-(3-amino-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OC(C)(C)C)N1C(=O)C(N)C1F
InChIInChI=1S/C12H19FN2O3/c1-6(2)8(11(17)18-12(3,4)5)15-9(13)7(14)10(15)16/h7-9H,1,14H2,2-5H3
InChIKeyOMDMTPWNOWWMMC-UHFFFAOYSA-N
MW258.29 g/mol
LogP0.74
Rot. Bonds3

About tert-butyl 2-(3-amino-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoate

tert-butyl 2-(3-amino-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoate (PubChem CID 70484310) has the molecular formula C12H19FN2O3 and a molecular weight of 258.29 g/mol. Its IUPAC name is tert-butyl 2-(3-amino-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoate.

Molecular Properties

Compound Nametert-butyl 2-(3-amino-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoate
PubChem CID70484310
Molecular FormulaC12H19FN2O3
Molecular Weight258.29 g/mol
Exact Mass258.14
IUPAC Nametert-butyl 2-(3-amino-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OC(C)(C)C)N1C(=O)C(N)C1F
InChIInChI=1S/C12H19FN2O3/c1-6(2)8(11(17)18-12(3,4)5)15-9(13)7(14)10(15)16/h7-9H,1,14H2,2-5H3
InChIKeyOMDMTPWNOWWMMC-UHFFFAOYSA-N
XLogP0.74
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 50.74
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-amino-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoate?
The IUPAC name of tert-butyl 2-(3-amino-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoate (CID 70484310) is tert-butyl 2-(3-amino-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoate.
What is the SMILES notation for tert-butyl 2-(3-amino-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoate?
The canonical SMILES for tert-butyl 2-(3-amino-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoate is C=C(C)C(C(=O)OC(C)(C)C)N1C(=O)C(N)C1F.
What is the InChIKey of tert-butyl 2-(3-amino-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoate?
The InChIKey is OMDMTPWNOWWMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O3/c1-6(2)8(11(17)18-12(3,4)5)15-9(13)7(14)10(15)16/h7-9H,1,14H2,2-5H3.
What are the key properties of tert-butyl 2-(3-amino-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoate?
tert-butyl 2-(3-amino-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoate has a molecular weight of 258.29 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-amino-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoate is sourced from PubChem (CID 70484310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).