3-(4-methoxyphenyl)-3-(tetrazol-1-yl)propanoic acid

C11H12N4O3 — CID 4912757

IUPAC3-(4-methoxyphenyl)-3-(tetrazol-1-yl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)n2cnnn2)cc1
InChIInChI=1S/C11H12N4O3/c1-18-9-4-2-8(3-5-9)10(6-11(16)17)15-7-12-13-14-15/h2-5,7,10H,6H2,1H3,(H,16,17)
InChIKeySMEBDNNTWLMMAT-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.75
Rot. Bonds5

About 3-(4-methoxyphenyl)-3-(tetrazol-1-yl)propanoic acid

3-(4-methoxyphenyl)-3-(tetrazol-1-yl)propanoic acid (PubChem CID 4912757) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-3-(tetrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-3-(tetrazol-1-yl)propanoic acid
PubChem CID4912757
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name3-(4-methoxyphenyl)-3-(tetrazol-1-yl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)n2cnnn2)cc1
InChIInChI=1S/C11H12N4O3/c1-18-9-4-2-8(3-5-9)10(6-11(16)17)15-7-12-13-14-15/h2-5,7,10H,6H2,1H3,(H,16,17)
InChIKeySMEBDNNTWLMMAT-UHFFFAOYSA-N
XLogP0.75
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-3-(tetrazol-1-yl)propanoic acid?
The IUPAC name of 3-(4-methoxyphenyl)-3-(tetrazol-1-yl)propanoic acid (CID 4912757) is 3-(4-methoxyphenyl)-3-(tetrazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)-3-(tetrazol-1-yl)propanoic acid?
The canonical SMILES for 3-(4-methoxyphenyl)-3-(tetrazol-1-yl)propanoic acid is COc1ccc(C(CC(=O)O)n2cnnn2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-3-(tetrazol-1-yl)propanoic acid?
The InChIKey is SMEBDNNTWLMMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-18-9-4-2-8(3-5-9)10(6-11(16)17)15-7-12-13-14-15/h2-5,7,10H,6H2,1H3,(H,16,17).
What are the key properties of 3-(4-methoxyphenyl)-3-(tetrazol-1-yl)propanoic acid?
3-(4-methoxyphenyl)-3-(tetrazol-1-yl)propanoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-3-(tetrazol-1-yl)propanoic acid is sourced from PubChem (CID 4912757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).