2,2-dimethyl-3-[5-(oxan-3-yl)tetrazol-1-yl]propanoic acid

C11H18N4O3 — CID 113308413

IUPAC2,2-dimethyl-3-[5-(oxan-3-yl)tetrazol-1-yl]propanoic acid
SMILESCC(C)(Cn1nnnc1C1CCCOC1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-11(2,10(16)17)7-15-9(12-13-14-15)8-4-3-5-18-6-8/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyIJEATYIFFSHTHG-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.68
Rot. Bonds4

About 2,2-dimethyl-3-[5-(oxan-3-yl)tetrazol-1-yl]propanoic acid

2,2-dimethyl-3-[5-(oxan-3-yl)tetrazol-1-yl]propanoic acid (PubChem CID 113308413) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-[5-(oxan-3-yl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[5-(oxan-3-yl)tetrazol-1-yl]propanoic acid
PubChem CID113308413
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2,2-dimethyl-3-[5-(oxan-3-yl)tetrazol-1-yl]propanoic acid
SMILESCC(C)(Cn1nnnc1C1CCCOC1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-11(2,10(16)17)7-15-9(12-13-14-15)8-4-3-5-18-6-8/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyIJEATYIFFSHTHG-UHFFFAOYSA-N
XLogP0.68
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[5-(oxan-3-yl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[5-(oxan-3-yl)tetrazol-1-yl]propanoic acid (CID 113308413) is 2,2-dimethyl-3-[5-(oxan-3-yl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[5-(oxan-3-yl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[5-(oxan-3-yl)tetrazol-1-yl]propanoic acid is CC(C)(Cn1nnnc1C1CCCOC1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[5-(oxan-3-yl)tetrazol-1-yl]propanoic acid?
The InChIKey is IJEATYIFFSHTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-11(2,10(16)17)7-15-9(12-13-14-15)8-4-3-5-18-6-8/h8H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2,2-dimethyl-3-[5-(oxan-3-yl)tetrazol-1-yl]propanoic acid?
2,2-dimethyl-3-[5-(oxan-3-yl)tetrazol-1-yl]propanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[5-(oxan-3-yl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 113308413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).