tert-butyl 3-[4-(2-tert-butyltetrazol-5-yl)phenyl]propanoate

C18H26N4O2 — CID 22417282

IUPACtert-butyl 3-[4-(2-tert-butyltetrazol-5-yl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(-c2nnn(C(C)(C)C)n2)cc1
InChIInChI=1S/C18H26N4O2/c1-17(2,3)22-20-16(19-21-22)14-10-7-13(8-11-14)9-12-15(23)24-18(4,5)6/h7-8,10-11H,9,12H2,1-6H3
InChIKeyHUEHVAZDHXQBCU-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.37
Rot. Bonds4

About tert-butyl 3-[4-(2-tert-butyltetrazol-5-yl)phenyl]propanoate

tert-butyl 3-[4-(2-tert-butyltetrazol-5-yl)phenyl]propanoate (PubChem CID 22417282) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl 3-[4-(2-tert-butyltetrazol-5-yl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2-tert-butyltetrazol-5-yl)phenyl]propanoate
PubChem CID22417282
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Nametert-butyl 3-[4-(2-tert-butyltetrazol-5-yl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(-c2nnn(C(C)(C)C)n2)cc1
InChIInChI=1S/C18H26N4O2/c1-17(2,3)22-20-16(19-21-22)14-10-7-13(8-11-14)9-12-15(23)24-18(4,5)6/h7-8,10-11H,9,12H2,1-6H3
InChIKeyHUEHVAZDHXQBCU-UHFFFAOYSA-N
XLogP3.37
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2-tert-butyltetrazol-5-yl)phenyl]propanoate?
The IUPAC name of tert-butyl 3-[4-(2-tert-butyltetrazol-5-yl)phenyl]propanoate (CID 22417282) is tert-butyl 3-[4-(2-tert-butyltetrazol-5-yl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-(2-tert-butyltetrazol-5-yl)phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-(2-tert-butyltetrazol-5-yl)phenyl]propanoate is CC(C)(C)OC(=O)CCc1ccc(-c2nnn(C(C)(C)C)n2)cc1.
What is the InChIKey of tert-butyl 3-[4-(2-tert-butyltetrazol-5-yl)phenyl]propanoate?
The InChIKey is HUEHVAZDHXQBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-17(2,3)22-20-16(19-21-22)14-10-7-13(8-11-14)9-12-15(23)24-18(4,5)6/h7-8,10-11H,9,12H2,1-6H3.
What are the key properties of tert-butyl 3-[4-(2-tert-butyltetrazol-5-yl)phenyl]propanoate?
tert-butyl 3-[4-(2-tert-butyltetrazol-5-yl)phenyl]propanoate has a molecular weight of 330.43 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2-tert-butyltetrazol-5-yl)phenyl]propanoate is sourced from PubChem (CID 22417282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).