1-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid

C11H16N4O4S — CID 115447114

IUPAC1-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2C2CCS(=O)(=O)C2)CCC1
InChIInChI=1S/C11H16N4O4S/c16-10(17)11(3-1-4-11)7-15-9(12-13-14-15)8-2-5-20(18,19)6-8/h8H,1-7H2,(H,16,17)
InChIKeyMOBJJFOHTXKVAW-UHFFFAOYSA-N
MW300.34 g/mol
LogP-0.17
Rot. Bonds4

About 1-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid

1-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115447114) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 1-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID115447114
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC Name1-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2C2CCS(=O)(=O)C2)CCC1
InChIInChI=1S/C11H16N4O4S/c16-10(17)11(3-1-4-11)7-15-9(12-13-14-15)8-2-5-20(18,19)6-8/h8H,1-7H2,(H,16,17)
InChIKeyMOBJJFOHTXKVAW-UHFFFAOYSA-N
XLogP-0.17
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 115447114) is 1-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid is O=C(O)C1(Cn2nnnc2C2CCS(=O)(=O)C2)CCC1.
What is the InChIKey of 1-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is MOBJJFOHTXKVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4S/c16-10(17)11(3-1-4-11)7-15-9(12-13-14-15)8-2-5-20(18,19)6-8/h8H,1-7H2,(H,16,17).
What are the key properties of 1-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115447114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).