3,3-dimethyl-2-[(2-methyltetrazol-5-yl)methyl]butanoic acid

C9H16N4O2 — CID 107045179

IUPAC3,3-dimethyl-2-[(2-methyltetrazol-5-yl)methyl]butanoic acid
SMILESCn1nnc(CC(C(=O)O)C(C)(C)C)n1
InChIInChI=1S/C9H16N4O2/c1-9(2,3)6(8(14)15)5-7-10-12-13(4)11-7/h6H,5H2,1-4H3,(H,14,15)
InChIKeyFROUYUVREQCGSI-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.50
Rot. Bonds3

About 3,3-dimethyl-2-[(2-methyltetrazol-5-yl)methyl]butanoic acid

3,3-dimethyl-2-[(2-methyltetrazol-5-yl)methyl]butanoic acid (PubChem CID 107045179) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2-methyltetrazol-5-yl)methyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(2-methyltetrazol-5-yl)methyl]butanoic acid
PubChem CID107045179
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name3,3-dimethyl-2-[(2-methyltetrazol-5-yl)methyl]butanoic acid
SMILESCn1nnc(CC(C(=O)O)C(C)(C)C)n1
InChIInChI=1S/C9H16N4O2/c1-9(2,3)6(8(14)15)5-7-10-12-13(4)11-7/h6H,5H2,1-4H3,(H,14,15)
InChIKeyFROUYUVREQCGSI-UHFFFAOYSA-N
XLogP0.50
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(2-methyltetrazol-5-yl)methyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(2-methyltetrazol-5-yl)methyl]butanoic acid (CID 107045179) is 3,3-dimethyl-2-[(2-methyltetrazol-5-yl)methyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(2-methyltetrazol-5-yl)methyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(2-methyltetrazol-5-yl)methyl]butanoic acid is Cn1nnc(CC(C(=O)O)C(C)(C)C)n1.
What is the InChIKey of 3,3-dimethyl-2-[(2-methyltetrazol-5-yl)methyl]butanoic acid?
The InChIKey is FROUYUVREQCGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-9(2,3)6(8(14)15)5-7-10-12-13(4)11-7/h6H,5H2,1-4H3,(H,14,15).
What are the key properties of 3,3-dimethyl-2-[(2-methyltetrazol-5-yl)methyl]butanoic acid?
3,3-dimethyl-2-[(2-methyltetrazol-5-yl)methyl]butanoic acid has a molecular weight of 212.25 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(2-methyltetrazol-5-yl)methyl]butanoic acid is sourced from PubChem (CID 107045179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).