ethyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetate

C8H12FNO5S — CID 81298171

IUPACethyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C8H12FNO5S/c1-4-15-6(11)5(9)10-7(12)8(2,3)16(10,13)14/h5H,4H2,1-3H3
InChIKeyMIKMAXHCQKQKQC-UHFFFAOYSA-N
MW253.25 g/mol
LogP-0.20
Rot. Bonds3

About ethyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetate

ethyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetate (PubChem CID 81298171) has the molecular formula C8H12FNO5S and a molecular weight of 253.25 g/mol. Its IUPAC name is ethyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetate
PubChem CID81298171
Molecular FormulaC8H12FNO5S
Molecular Weight253.25 g/mol
Exact Mass253.04
IUPAC Nameethyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C8H12FNO5S/c1-4-15-6(11)5(9)10-7(12)8(2,3)16(10,13)14/h5H,4H2,1-3H3
InChIKeyMIKMAXHCQKQKQC-UHFFFAOYSA-N
XLogP-0.20
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetate (CID 81298171) is ethyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetate is CCOC(=O)C(F)N1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of ethyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetate?
The InChIKey is MIKMAXHCQKQKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO5S/c1-4-15-6(11)5(9)10-7(12)8(2,3)16(10,13)14/h5H,4H2,1-3H3.
What are the key properties of ethyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetate?
ethyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetate has a molecular weight of 253.25 g/mol, XLogP of -0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-fluoroacetate is sourced from PubChem (CID 81298171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).