4-[[5-(2-methylbutan-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid

C13H22N4O3 — CID 115440768

IUPAC4-[[5-(2-methylbutan-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
SMILESCCC(C)(C)c1nnnn1CC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H22N4O3/c1-4-12(2,3)10-14-15-16-17(10)9-13(11(18)19)5-7-20-8-6-13/h4-9H2,1-3H3,(H,18,19)
InChIKeyGENCEVJCXHXRKD-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.24
Rot. Bonds5

About 4-[[5-(2-methylbutan-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid

4-[[5-(2-methylbutan-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid (PubChem CID 115440768) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[[5-(2-methylbutan-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(2-methylbutan-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
PubChem CID115440768
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name4-[[5-(2-methylbutan-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
SMILESCCC(C)(C)c1nnnn1CC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H22N4O3/c1-4-12(2,3)10-14-15-16-17(10)9-13(11(18)19)5-7-20-8-6-13/h4-9H2,1-3H3,(H,18,19)
InChIKeyGENCEVJCXHXRKD-UHFFFAOYSA-N
XLogP1.24
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5-pentan-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid
CID 115440753
4-[[5-(1-methylcyclopentyl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 115440757
4-[(5-phenyltetrazol-1-yl)methyl]oxane-4-carboxylic acid
CID 115440727
4-[[5-(2H-triazol-4-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 115440730
4-[[5-(5-chlorofuran-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 106690598
4-[(5-thiophen-2-yltetrazol-1-yl)methyl]oxane-4-carboxylic acid
CID 115440701
4-[[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid
CID 115440752
1-[[5-(1-methylsulfonylethyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 104522842
1-[[5-(4-methylphenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 113312688
1-[[5-(methoxymethyl)tetrazol-1-yl]methyl]cyclopentane-1-carboxylic acid
CID 115434603
1-[[5-(2-methylfuran-3-yl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 113312649
1-[[5-[(dimethylamino)methyl]tetrazol-1-yl]methyl]cycloheptane-1-carboxylic acid
CID 115444923

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-methylbutan-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[5-(2-methylbutan-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid (CID 115440768) is 4-[[5-(2-methylbutan-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[5-(2-methylbutan-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[5-(2-methylbutan-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid is CCC(C)(C)c1nnnn1CC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[5-(2-methylbutan-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid?
The InChIKey is GENCEVJCXHXRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-12(2,3)10-14-15-16-17(10)9-13(11(18)19)5-7-20-8-6-13/h4-9H2,1-3H3,(H,18,19).
What are the key properties of 4-[[5-(2-methylbutan-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid?
4-[[5-(2-methylbutan-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-methylbutan-2-yl)tetrazol-1-yl]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).