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

C9H13NO5S — CID 81161636

IUPAC1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclobutane-1-carboxylic acid
SMILESCC1(C)C(=O)N(C2(C(=O)O)CCC2)S1(=O)=O
InChIInChI=1S/C9H13NO5S/c1-8(2)6(11)10(16(8,14)15)9(7(12)13)4-3-5-9/h3-5H2,1-2H3,(H,12,13)
InChIKeyZMLYUWJWYALJOU-UHFFFAOYSA-N
MW247.27 g/mol
LogP-0.06
Rot. Bonds2

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

1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclobutane-1-carboxylic acid (PubChem CID 81161636) has the molecular formula C9H13NO5S and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclobutane-1-carboxylic acid
PubChem CID81161636
Molecular FormulaC9H13NO5S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclobutane-1-carboxylic acid
SMILESCC1(C)C(=O)N(C2(C(=O)O)CCC2)S1(=O)=O
InChIInChI=1S/C9H13NO5S/c1-8(2)6(11)10(16(8,14)15)9(7(12)13)4-3-5-9/h3-5H2,1-2H3,(H,12,13)
InChIKeyZMLYUWJWYALJOU-UHFFFAOYSA-N
XLogP-0.06
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclobutane-1-carboxylic acid (CID 81161636) is 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclobutane-1-carboxylic acid is CC1(C)C(=O)N(C2(C(=O)O)CCC2)S1(=O)=O.
What is the InChIKey of 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclobutane-1-carboxylic acid?
The InChIKey is ZMLYUWJWYALJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S/c1-8(2)6(11)10(16(8,14)15)9(7(12)13)4-3-5-9/h3-5H2,1-2H3,(H,12,13).
What are the key properties of 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclobutane-1-carboxylic acid?
1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclobutane-1-carboxylic acid has a molecular weight of 247.27 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81161636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).