4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methoxybutanoic acid

C14H16N4O3 — CID 103160559

IUPAC4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methoxybutanoic acid
SMILESCOC(CC(=O)O)Cn1nnnc1C1Cc2ccccc21
InChIInChI=1S/C14H16N4O3/c1-21-10(7-13(19)20)8-18-14(15-16-17-18)12-6-9-4-2-3-5-11(9)12/h2-5,10,12H,6-8H2,1H3,(H,19,20)
InChIKeyAMQAHPCHADCAEC-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.85
Rot. Bonds6

About 4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methoxybutanoic acid

4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methoxybutanoic acid (PubChem CID 103160559) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methoxybutanoic acid
PubChem CID103160559
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methoxybutanoic acid
SMILESCOC(CC(=O)O)Cn1nnnc1C1Cc2ccccc21
InChIInChI=1S/C14H16N4O3/c1-21-10(7-13(19)20)8-18-14(15-16-17-18)12-6-9-4-2-3-5-11(9)12/h2-5,10,12H,6-8H2,1H3,(H,19,20)
InChIKeyAMQAHPCHADCAEC-UHFFFAOYSA-N
XLogP0.85
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methoxybutanoic acid?
The IUPAC name of 4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methoxybutanoic acid (CID 103160559) is 4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methoxybutanoic acid?
The canonical SMILES for 4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methoxybutanoic acid is COC(CC(=O)O)Cn1nnnc1C1Cc2ccccc21.
What is the InChIKey of 4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methoxybutanoic acid?
The InChIKey is AMQAHPCHADCAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-21-10(7-13(19)20)8-18-14(15-16-17-18)12-6-9-4-2-3-5-11(9)12/h2-5,10,12H,6-8H2,1H3,(H,19,20).
What are the key properties of 4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methoxybutanoic acid?
4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methoxybutanoic acid has a molecular weight of 288.31 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methoxybutanoic acid is sourced from PubChem (CID 103160559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).