ethyl 2-tert-butyltetrazole-5-carboxylate

C8H14N4O2 — CID 122155747

IUPACethyl 2-tert-butyltetrazole-5-carboxylate
SMILESCCOC(=O)c1nnn(C(C)(C)C)n1
InChIInChI=1S/C8H14N4O2/c1-5-14-7(13)6-9-11-12(10-6)8(2,3)4/h5H2,1-4H3
InChIKeyYLSMFHPOPAQWDT-UHFFFAOYSA-N
MW198.23 g/mol
LogP0.60
Rot. Bonds2

About ethyl 2-tert-butyltetrazole-5-carboxylate

ethyl 2-tert-butyltetrazole-5-carboxylate (PubChem CID 122155747) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is ethyl 2-tert-butyltetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-tert-butyltetrazole-5-carboxylate
PubChem CID122155747
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Nameethyl 2-tert-butyltetrazole-5-carboxylate
SMILESCCOC(=O)c1nnn(C(C)(C)C)n1
InChIInChI=1S/C8H14N4O2/c1-5-14-7(13)6-9-11-12(10-6)8(2,3)4/h5H2,1-4H3
InChIKeyYLSMFHPOPAQWDT-UHFFFAOYSA-N
XLogP0.60
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butyltetrazole-5-carboxylate?
The IUPAC name of ethyl 2-tert-butyltetrazole-5-carboxylate (CID 122155747) is ethyl 2-tert-butyltetrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-tert-butyltetrazole-5-carboxylate?
The canonical SMILES for ethyl 2-tert-butyltetrazole-5-carboxylate is CCOC(=O)c1nnn(C(C)(C)C)n1.
What is the InChIKey of ethyl 2-tert-butyltetrazole-5-carboxylate?
The InChIKey is YLSMFHPOPAQWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-5-14-7(13)6-9-11-12(10-6)8(2,3)4/h5H2,1-4H3.
What are the key properties of ethyl 2-tert-butyltetrazole-5-carboxylate?
ethyl 2-tert-butyltetrazole-5-carboxylate has a molecular weight of 198.23 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butyltetrazole-5-carboxylate is sourced from PubChem (CID 122155747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).