4-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid

C13H15FN4O3 — CID 81289558

IUPAC4-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCOc1cc(-c2nnnn2CCC(C)C(=O)O)ccc1F
InChIInChI=1S/C13H15FN4O3/c1-8(13(19)20)5-6-18-12(15-16-17-18)9-3-4-10(14)11(7-9)21-2/h3-4,7-8H,5-6H2,1-2H3,(H,19,20)
InChIKeyVOVZVJZZCBIZKU-UHFFFAOYSA-N
MW294.29 g/mol
LogP1.60
Rot. Bonds6

About 4-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid

4-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid (PubChem CID 81289558) has the molecular formula C13H15FN4O3 and a molecular weight of 294.29 g/mol. Its IUPAC name is 4-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid
PubChem CID81289558
Molecular FormulaC13H15FN4O3
Molecular Weight294.29 g/mol
Exact Mass294.11
IUPAC Name4-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCOc1cc(-c2nnnn2CCC(C)C(=O)O)ccc1F
InChIInChI=1S/C13H15FN4O3/c1-8(13(19)20)5-6-18-12(15-16-17-18)9-3-4-10(14)11(7-9)21-2/h3-4,7-8H,5-6H2,1-2H3,(H,19,20)
InChIKeyVOVZVJZZCBIZKU-UHFFFAOYSA-N
XLogP1.60
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid (CID 81289558) is 4-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid is COc1cc(-c2nnnn2CCC(C)C(=O)O)ccc1F.
What is the InChIKey of 4-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The InChIKey is VOVZVJZZCBIZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O3/c1-8(13(19)20)5-6-18-12(15-16-17-18)9-3-4-10(14)11(7-9)21-2/h3-4,7-8H,5-6H2,1-2H3,(H,19,20).
What are the key properties of 4-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid?
4-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid has a molecular weight of 294.29 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluoro-3-methoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 81289558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).