2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methoxypropanoic acid

C8H13NO6S — CID 81078205

IUPAC2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C8H13NO6S/c1-8(2)7(12)9(16(8,13)14)5(4-15-3)6(10)11/h5H,4H2,1-3H3,(H,10,11)
InChIKeyCWPFBECWTZPLNG-UHFFFAOYSA-N
MW251.26 g/mol
LogP-0.96
Rot. Bonds4

About 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methoxypropanoic acid

2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methoxypropanoic acid (PubChem CID 81078205) has the molecular formula C8H13NO6S and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methoxypropanoic acid
PubChem CID81078205
Molecular FormulaC8H13NO6S
Molecular Weight251.26 g/mol
Exact Mass251.05
IUPAC Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C8H13NO6S/c1-8(2)7(12)9(16(8,13)14)5(4-15-3)6(10)11/h5H,4H2,1-3H3,(H,10,11)
InChIKeyCWPFBECWTZPLNG-UHFFFAOYSA-N
XLogP-0.96
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methoxypropanoic acid?
The IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methoxypropanoic acid (CID 81078205) is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methoxypropanoic acid?
The canonical SMILES for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methoxypropanoic acid is COCC(C(=O)O)N1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methoxypropanoic acid?
The InChIKey is CWPFBECWTZPLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6S/c1-8(2)7(12)9(16(8,13)14)5(4-15-3)6(10)11/h5H,4H2,1-3H3,(H,10,11).
What are the key properties of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methoxypropanoic acid?
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methoxypropanoic acid has a molecular weight of 251.26 g/mol, XLogP of -0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methoxypropanoic acid is sourced from PubChem (CID 81078205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).