ethyl 4-[3-formamido-4-(tetrazol-1-yl)butanoyl]piperazine-1-carboxylate

C13H21N7O4 — CID 91282292

IUPACethyl 4-[3-formamido-4-(tetrazol-1-yl)butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(Cn2cnnn2)NC=O)CC1
InChIInChI=1S/C13H21N7O4/c1-2-24-13(23)19-5-3-18(4-6-19)12(22)7-11(14-10-21)8-20-9-15-16-17-20/h9-11H,2-8H2,1H3,(H,14,21)
InChIKeyDDSUVQUQVYFRIH-UHFFFAOYSA-N
MW339.36 g/mol
LogP-1.52
Rot. Bonds7

About ethyl 4-[3-formamido-4-(tetrazol-1-yl)butanoyl]piperazine-1-carboxylate

ethyl 4-[3-formamido-4-(tetrazol-1-yl)butanoyl]piperazine-1-carboxylate (PubChem CID 91282292) has the molecular formula C13H21N7O4 and a molecular weight of 339.36 g/mol. Its IUPAC name is ethyl 4-[3-formamido-4-(tetrazol-1-yl)butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-formamido-4-(tetrazol-1-yl)butanoyl]piperazine-1-carboxylate
PubChem CID91282292
Molecular FormulaC13H21N7O4
Molecular Weight339.36 g/mol
Exact Mass339.17
IUPAC Nameethyl 4-[3-formamido-4-(tetrazol-1-yl)butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(Cn2cnnn2)NC=O)CC1
InChIInChI=1S/C13H21N7O4/c1-2-24-13(23)19-5-3-18(4-6-19)12(22)7-11(14-10-21)8-20-9-15-16-17-20/h9-11H,2-8H2,1H3,(H,14,21)
InChIKeyDDSUVQUQVYFRIH-UHFFFAOYSA-N
XLogP-1.52
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 5-1.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-formamido-4-(tetrazol-1-yl)butanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-formamido-4-(tetrazol-1-yl)butanoyl]piperazine-1-carboxylate (CID 91282292) is ethyl 4-[3-formamido-4-(tetrazol-1-yl)butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-formamido-4-(tetrazol-1-yl)butanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-formamido-4-(tetrazol-1-yl)butanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CC(Cn2cnnn2)NC=O)CC1.
What is the InChIKey of ethyl 4-[3-formamido-4-(tetrazol-1-yl)butanoyl]piperazine-1-carboxylate?
The InChIKey is DDSUVQUQVYFRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7O4/c1-2-24-13(23)19-5-3-18(4-6-19)12(22)7-11(14-10-21)8-20-9-15-16-17-20/h9-11H,2-8H2,1H3,(H,14,21).
What are the key properties of ethyl 4-[3-formamido-4-(tetrazol-1-yl)butanoyl]piperazine-1-carboxylate?
ethyl 4-[3-formamido-4-(tetrazol-1-yl)butanoyl]piperazine-1-carboxylate has a molecular weight of 339.36 g/mol, XLogP of -1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-formamido-4-(tetrazol-1-yl)butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 91282292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).