3-[4-[(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid

C13H24N6O2 — CID 43522340

IUPAC3-[4-[(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid
SMILESCCCCn1nnnc1CN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H24N6O2/c1-2-3-5-19-12(14-15-16-19)11-18-9-7-17(8-10-18)6-4-13(20)21/h2-11H2,1H3,(H,20,21)
InChIKeyZPCPHYXYIPEIRX-UHFFFAOYSA-N
MW296.38 g/mol
LogP0.07
Rot. Bonds8

About 3-[4-[(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid

3-[4-[(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 43522340) has the molecular formula C13H24N6O2 and a molecular weight of 296.38 g/mol. Its IUPAC name is 3-[4-[(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid
PubChem CID43522340
Molecular FormulaC13H24N6O2
Molecular Weight296.38 g/mol
Exact Mass296.20
IUPAC Name3-[4-[(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid
SMILESCCCCn1nnnc1CN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H24N6O2/c1-2-3-5-19-12(14-15-16-19)11-18-9-7-17(8-10-18)6-4-13(20)21/h2-11H2,1H3,(H,20,21)
InChIKeyZPCPHYXYIPEIRX-UHFFFAOYSA-N
XLogP0.07
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid (CID 43522340) is 3-[4-[(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid is CCCCn1nnnc1CN1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is ZPCPHYXYIPEIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6O2/c1-2-3-5-19-12(14-15-16-19)11-18-9-7-17(8-10-18)6-4-13(20)21/h2-11H2,1H3,(H,20,21).
What are the key properties of 3-[4-[(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid?
3-[4-[(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 296.38 g/mol, XLogP of 0.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-butyltetrazol-5-yl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).