tert-butyl 3-[[5-[[2-(2-hydroxycycloprop-2-en-1-yl)tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoate

C18H20N8O3 — CID 155204595

IUPACtert-butyl 3-[[5-[[2-(2-hydroxycycloprop-2-en-1-yl)tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(Cn2nnc(Cc3nnn(C4C=C4O)n3)n2)c1
InChIInChI=1S/C18H20N8O3/c1-18(2,3)29-17(28)12-6-4-5-11(7-12)10-25-21-15(19-23-25)9-16-20-24-26(22-16)13-8-14(13)27/h4-8,13,27H,9-10H2,1-3H3
InChIKeyALMKMVLCFNGTSN-UHFFFAOYSA-N
MW396.41 g/mol
LogP1.25
Rot. Bonds6

About tert-butyl 3-[[5-[[2-(2-hydroxycycloprop-2-en-1-yl)tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoate

tert-butyl 3-[[5-[[2-(2-hydroxycycloprop-2-en-1-yl)tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoate (PubChem CID 155204595) has the molecular formula C18H20N8O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is tert-butyl 3-[[5-[[2-(2-hydroxycycloprop-2-en-1-yl)tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[[5-[[2-(2-hydroxycycloprop-2-en-1-yl)tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoate
PubChem CID155204595
Molecular FormulaC18H20N8O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Nametert-butyl 3-[[5-[[2-(2-hydroxycycloprop-2-en-1-yl)tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(Cn2nnc(Cc3nnn(C4C=C4O)n3)n2)c1
InChIInChI=1S/C18H20N8O3/c1-18(2,3)29-17(28)12-6-4-5-11(7-12)10-25-21-15(19-23-25)9-16-20-24-26(22-16)13-8-14(13)27/h4-8,13,27H,9-10H2,1-3H3
InChIKeyALMKMVLCFNGTSN-UHFFFAOYSA-N
XLogP1.25
TPSA133.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.41
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[[2-(2-hydroxycycloprop-2-en-1-yl)tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoate?
The IUPAC name of tert-butyl 3-[[5-[[2-(2-hydroxycycloprop-2-en-1-yl)tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoate (CID 155204595) is tert-butyl 3-[[5-[[2-(2-hydroxycycloprop-2-en-1-yl)tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 3-[[5-[[2-(2-hydroxycycloprop-2-en-1-yl)tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 3-[[5-[[2-(2-hydroxycycloprop-2-en-1-yl)tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoate is CC(C)(C)OC(=O)c1cccc(Cn2nnc(Cc3nnn(C4C=C4O)n3)n2)c1.
What is the InChIKey of tert-butyl 3-[[5-[[2-(2-hydroxycycloprop-2-en-1-yl)tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoate?
The InChIKey is ALMKMVLCFNGTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O3/c1-18(2,3)29-17(28)12-6-4-5-11(7-12)10-25-21-15(19-23-25)9-16-20-24-26(22-16)13-8-14(13)27/h4-8,13,27H,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[[5-[[2-(2-hydroxycycloprop-2-en-1-yl)tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoate?
tert-butyl 3-[[5-[[2-(2-hydroxycycloprop-2-en-1-yl)tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoate has a molecular weight of 396.41 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-[[2-(2-hydroxycycloprop-2-en-1-yl)tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoate is sourced from PubChem (CID 155204595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).