2-[[5-(2-bromofuran-3-yl)tetrazol-1-yl]methyl]-2-methylbutanoic acid

C11H13BrN4O3 — CID 106856435

IUPAC2-[[5-(2-bromofuran-3-yl)tetrazol-1-yl]methyl]-2-methylbutanoic acid
SMILESCCC(C)(Cn1nnnc1-c1ccoc1Br)C(=O)O
InChIInChI=1S/C11H13BrN4O3/c1-3-11(2,10(17)18)6-16-9(13-14-15-16)7-4-5-19-8(7)12/h4-5H,3,6H2,1-2H3,(H,17,18)
InChIKeyRPSRIOATAYRQIN-UHFFFAOYSA-N
MW329.15 g/mol
LogP2.20
Rot. Bonds5

About 2-[[5-(2-bromofuran-3-yl)tetrazol-1-yl]methyl]-2-methylbutanoic acid

2-[[5-(2-bromofuran-3-yl)tetrazol-1-yl]methyl]-2-methylbutanoic acid (PubChem CID 106856435) has the molecular formula C11H13BrN4O3 and a molecular weight of 329.15 g/mol. Its IUPAC name is 2-[[5-(2-bromofuran-3-yl)tetrazol-1-yl]methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-(2-bromofuran-3-yl)tetrazol-1-yl]methyl]-2-methylbutanoic acid
PubChem CID106856435
Molecular FormulaC11H13BrN4O3
Molecular Weight329.15 g/mol
Exact Mass328.02
IUPAC Name2-[[5-(2-bromofuran-3-yl)tetrazol-1-yl]methyl]-2-methylbutanoic acid
SMILESCCC(C)(Cn1nnnc1-c1ccoc1Br)C(=O)O
InChIInChI=1S/C11H13BrN4O3/c1-3-11(2,10(17)18)6-16-9(13-14-15-16)7-4-5-19-8(7)12/h4-5H,3,6H2,1-2H3,(H,17,18)
InChIKeyRPSRIOATAYRQIN-UHFFFAOYSA-N
XLogP2.20
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-2-[[5-(2-methylfuran-3-yl)tetrazol-1-yl]methyl]butanoic acid
CID 115431399
2-methyl-2-[[5-(2-methyl-4-pyridinyl)tetrazol-1-yl]methyl]butanoic acid
CID 106754447
3-[5-(2-bromofuran-3-yl)tetrazol-1-yl]-5,5-dimethylhexanoic acid
CID 106856440
3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 107942147
3-[[5-(2-methylfuran-3-yl)tetrazol-1-yl]methyl]pentanoic acid
CID 81072067
3-methoxy-4-[5-(2-methylfuran-3-yl)tetrazol-1-yl]butanoic acid
CID 103160595
2-[[5-(3-chloro-4-pyridinyl)tetrazol-1-yl]methyl]-2-ethylbutanoic acid
CID 115431440
3-[5-(2,4-difluorophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429102
1-[[5-(2-methylfuran-3-yl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 113312649
3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 107526435
2-ethyl-2-[[5-(6-methyl-2-pyridinyl)tetrazol-1-yl]methyl]butanoic acid
CID 115431497
3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429233

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromofuran-3-yl)tetrazol-1-yl]methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[[5-(2-bromofuran-3-yl)tetrazol-1-yl]methyl]-2-methylbutanoic acid (CID 106856435) is 2-[[5-(2-bromofuran-3-yl)tetrazol-1-yl]methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[5-(2-bromofuran-3-yl)tetrazol-1-yl]methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[[5-(2-bromofuran-3-yl)tetrazol-1-yl]methyl]-2-methylbutanoic acid is CCC(C)(Cn1nnnc1-c1ccoc1Br)C(=O)O.
What is the InChIKey of 2-[[5-(2-bromofuran-3-yl)tetrazol-1-yl]methyl]-2-methylbutanoic acid?
The InChIKey is RPSRIOATAYRQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O3/c1-3-11(2,10(17)18)6-16-9(13-14-15-16)7-4-5-19-8(7)12/h4-5H,3,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-(2-bromofuran-3-yl)tetrazol-1-yl]methyl]-2-methylbutanoic acid?
2-[[5-(2-bromofuran-3-yl)tetrazol-1-yl]methyl]-2-methylbutanoic acid has a molecular weight of 329.15 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromofuran-3-yl)tetrazol-1-yl]methyl]-2-methylbutanoic acid is sourced from PubChem (CID 106856435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).