2-methyl-3-[5-(propan-2-yloxymethyl)tetrazol-1-yl]propanoic acid

C9H16N4O3 — CID 112605856

IUPAC2-methyl-3-[5-(propan-2-yloxymethyl)tetrazol-1-yl]propanoic acid
SMILESCC(C)OCc1nnnn1CC(C)C(=O)O
InChIInChI=1S/C9H16N4O3/c1-6(2)16-5-8-10-11-12-13(8)4-7(3)9(14)15/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyPVRLEYCDRUJOQA-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.32
Rot. Bonds6

About 2-methyl-3-[5-(propan-2-yloxymethyl)tetrazol-1-yl]propanoic acid

2-methyl-3-[5-(propan-2-yloxymethyl)tetrazol-1-yl]propanoic acid (PubChem CID 112605856) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-methyl-3-[5-(propan-2-yloxymethyl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[5-(propan-2-yloxymethyl)tetrazol-1-yl]propanoic acid
PubChem CID112605856
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name2-methyl-3-[5-(propan-2-yloxymethyl)tetrazol-1-yl]propanoic acid
SMILESCC(C)OCc1nnnn1CC(C)C(=O)O
InChIInChI=1S/C9H16N4O3/c1-6(2)16-5-8-10-11-12-13(8)4-7(3)9(14)15/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyPVRLEYCDRUJOQA-UHFFFAOYSA-N
XLogP0.32
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-(propan-2-yloxymethyl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[5-(propan-2-yloxymethyl)tetrazol-1-yl]propanoic acid (CID 112605856) is 2-methyl-3-[5-(propan-2-yloxymethyl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[5-(propan-2-yloxymethyl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[5-(propan-2-yloxymethyl)tetrazol-1-yl]propanoic acid is CC(C)OCc1nnnn1CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[5-(propan-2-yloxymethyl)tetrazol-1-yl]propanoic acid?
The InChIKey is PVRLEYCDRUJOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-6(2)16-5-8-10-11-12-13(8)4-7(3)9(14)15/h6-7H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-3-[5-(propan-2-yloxymethyl)tetrazol-1-yl]propanoic acid?
2-methyl-3-[5-(propan-2-yloxymethyl)tetrazol-1-yl]propanoic acid has a molecular weight of 228.25 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[5-(propan-2-yloxymethyl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 112605856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).