3-[5-(2-methoxypropan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid

C9H16N4O3 — CID 103028686

IUPAC3-[5-(2-methoxypropan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCOC(C)(C)c1nnnn1CC(C)C(=O)O
InChIInChI=1S/C9H16N4O3/c1-6(7(14)15)5-13-8(10-11-12-13)9(2,3)16-4/h6H,5H2,1-4H3,(H,14,15)
InChIKeyRHVRQDUTLHOCBK-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.28
Rot. Bonds5

About 3-[5-(2-methoxypropan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid

3-[5-(2-methoxypropan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid (PubChem CID 103028686) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-[5-(2-methoxypropan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-(2-methoxypropan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
PubChem CID103028686
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name3-[5-(2-methoxypropan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCOC(C)(C)c1nnnn1CC(C)C(=O)O
InChIInChI=1S/C9H16N4O3/c1-6(7(14)15)5-13-8(10-11-12-13)9(2,3)16-4/h6H,5H2,1-4H3,(H,14,15)
InChIKeyRHVRQDUTLHOCBK-UHFFFAOYSA-N
XLogP0.28
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methoxypropan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[5-(2-methoxypropan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid (CID 103028686) is 3-[5-(2-methoxypropan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-(2-methoxypropan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-(2-methoxypropan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid is COC(C)(C)c1nnnn1CC(C)C(=O)O.
What is the InChIKey of 3-[5-(2-methoxypropan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is RHVRQDUTLHOCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-6(7(14)15)5-13-8(10-11-12-13)9(2,3)16-4/h6H,5H2,1-4H3,(H,14,15).
What are the key properties of 3-[5-(2-methoxypropan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
3-[5-(2-methoxypropan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 228.25 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methoxypropan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 103028686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).