2-[[5-(furan-3-yl)tetrazol-1-yl]methyl]-4,4-dimethylpentanoic acid

C13H18N4O3 — CID 107475162

IUPAC2-[[5-(furan-3-yl)tetrazol-1-yl]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(Cn1nnnc1-c1ccoc1)C(=O)O
InChIInChI=1S/C13H18N4O3/c1-13(2,3)6-10(12(18)19)7-17-11(14-15-16-17)9-4-5-20-8-9/h4-5,8,10H,6-7H2,1-3H3,(H,18,19)
InChIKeyJRJAVQFOQHRXPD-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.07
Rot. Bonds5

About 2-[[5-(furan-3-yl)tetrazol-1-yl]methyl]-4,4-dimethylpentanoic acid

2-[[5-(furan-3-yl)tetrazol-1-yl]methyl]-4,4-dimethylpentanoic acid (PubChem CID 107475162) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[[5-(furan-3-yl)tetrazol-1-yl]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[5-(furan-3-yl)tetrazol-1-yl]methyl]-4,4-dimethylpentanoic acid
PubChem CID107475162
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-[[5-(furan-3-yl)tetrazol-1-yl]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(Cn1nnnc1-c1ccoc1)C(=O)O
InChIInChI=1S/C13H18N4O3/c1-13(2,3)6-10(12(18)19)7-17-11(14-15-16-17)9-4-5-20-8-9/h4-5,8,10H,6-7H2,1-3H3,(H,18,19)
InChIKeyJRJAVQFOQHRXPD-UHFFFAOYSA-N
XLogP2.07
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4,4-dimethyl-2-[(5-pyridin-3-yltetrazol-1-yl)methyl]pentanoic acid
CID 107475215
4,4-dimethyl-2-[[5-(5-methylthiophen-2-yl)tetrazol-1-yl]methyl]pentanoic acid
CID 107475123
4,4-dimethyl-2-[[5-(1H-pyrazol-5-yl)tetrazol-1-yl]methyl]pentanoic acid
CID 107475114
4,4-dimethyl-2-[(5-pyridin-2-yltetrazol-1-yl)methyl]pentanoic acid
CID 107475047
4-[5-(furan-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160591
4,4-dimethyl-2-[[5-(2H-triazol-4-yl)tetrazol-1-yl]methyl]pentanoic acid
CID 107475006
3-ethoxy-4-[5-(furan-3-yl)tetrazol-1-yl]butanoic acid
CID 114227252
2-[(5-tert-butyltetrazol-1-yl)methyl]-4,4-dimethylpentanoic acid
CID 107474996
4,4-dimethyl-2-[[5-(4-methylthiadiazol-5-yl)tetrazol-1-yl]methyl]pentanoic acid
CID 107475063
1-[[5-(furan-3-yl)tetrazol-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 115437088
3-[5-(4-methoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66045094
4,4-dimethyl-2-[[5-(oxan-2-yl)tetrazol-1-yl]methyl]pentanoic acid
CID 107475072

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-3-yl)tetrazol-1-yl]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[5-(furan-3-yl)tetrazol-1-yl]methyl]-4,4-dimethylpentanoic acid (CID 107475162) is 2-[[5-(furan-3-yl)tetrazol-1-yl]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[5-(furan-3-yl)tetrazol-1-yl]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[5-(furan-3-yl)tetrazol-1-yl]methyl]-4,4-dimethylpentanoic acid is CC(C)(C)CC(Cn1nnnc1-c1ccoc1)C(=O)O.
What is the InChIKey of 2-[[5-(furan-3-yl)tetrazol-1-yl]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is JRJAVQFOQHRXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-13(2,3)6-10(12(18)19)7-17-11(14-15-16-17)9-4-5-20-8-9/h4-5,8,10H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 2-[[5-(furan-3-yl)tetrazol-1-yl]methyl]-4,4-dimethylpentanoic acid?
2-[[5-(furan-3-yl)tetrazol-1-yl]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 278.31 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-3-yl)tetrazol-1-yl]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107475162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).