2-[4-(5-aminotetrazol-1-yl)piperidine-1-carbonyl]-2-ethylbutanoic acid

C13H22N6O3 — CID 166343875

IUPAC2-[4-(5-aminotetrazol-1-yl)piperidine-1-carbonyl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)N1CCC(n2nnnc2N)CC1
InChIInChI=1S/C13H22N6O3/c1-3-13(4-2,11(21)22)10(20)18-7-5-9(6-8-18)19-12(14)15-16-17-19/h9H,3-8H2,1-2H3,(H,21,22)(H2,14,15,17)
InChIKeyVWOBCQOQVXDSDJ-UHFFFAOYSA-N
MW310.36 g/mol
LogP0.31
Rot. Bonds5

About 2-[4-(5-aminotetrazol-1-yl)piperidine-1-carbonyl]-2-ethylbutanoic acid

2-[4-(5-aminotetrazol-1-yl)piperidine-1-carbonyl]-2-ethylbutanoic acid (PubChem CID 166343875) has the molecular formula C13H22N6O3 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-[4-(5-aminotetrazol-1-yl)piperidine-1-carbonyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[4-(5-aminotetrazol-1-yl)piperidine-1-carbonyl]-2-ethylbutanoic acid
PubChem CID166343875
Molecular FormulaC13H22N6O3
Molecular Weight310.36 g/mol
Exact Mass310.18
IUPAC Name2-[4-(5-aminotetrazol-1-yl)piperidine-1-carbonyl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)N1CCC(n2nnnc2N)CC1
InChIInChI=1S/C13H22N6O3/c1-3-13(4-2,11(21)22)10(20)18-7-5-9(6-8-18)19-12(14)15-16-17-19/h9H,3-8H2,1-2H3,(H,21,22)(H2,14,15,17)
InChIKeyVWOBCQOQVXDSDJ-UHFFFAOYSA-N
XLogP0.31
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-aminotetrazol-1-yl)piperidine-1-carbonyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[4-(5-aminotetrazol-1-yl)piperidine-1-carbonyl]-2-ethylbutanoic acid (CID 166343875) is 2-[4-(5-aminotetrazol-1-yl)piperidine-1-carbonyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[4-(5-aminotetrazol-1-yl)piperidine-1-carbonyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[4-(5-aminotetrazol-1-yl)piperidine-1-carbonyl]-2-ethylbutanoic acid is CCC(CC)(C(=O)O)C(=O)N1CCC(n2nnnc2N)CC1.
What is the InChIKey of 2-[4-(5-aminotetrazol-1-yl)piperidine-1-carbonyl]-2-ethylbutanoic acid?
The InChIKey is VWOBCQOQVXDSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O3/c1-3-13(4-2,11(21)22)10(20)18-7-5-9(6-8-18)19-12(14)15-16-17-19/h9H,3-8H2,1-2H3,(H,21,22)(H2,14,15,17).
What are the key properties of 2-[4-(5-aminotetrazol-1-yl)piperidine-1-carbonyl]-2-ethylbutanoic acid?
2-[4-(5-aminotetrazol-1-yl)piperidine-1-carbonyl]-2-ethylbutanoic acid has a molecular weight of 310.36 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-aminotetrazol-1-yl)piperidine-1-carbonyl]-2-ethylbutanoic acid is sourced from PubChem (CID 166343875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).