ethyl 4-[[2-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate

C16H21FN6O2 — CID 11710003

IUPACethyl 4-[[2-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nnn(-c3cc(C)ccc3F)n2)CC1
InChIInChI=1S/C16H21FN6O2/c1-3-25-16(24)22-8-6-21(7-9-22)11-15-18-20-23(19-15)14-10-12(2)4-5-13(14)17/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyHOUFSJNBIFUWKT-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.38
Rot. Bonds4

About ethyl 4-[[2-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[2-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate (PubChem CID 11710003) has the molecular formula C16H21FN6O2 and a molecular weight of 348.38 g/mol. Its IUPAC name is ethyl 4-[[2-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate
PubChem CID11710003
Molecular FormulaC16H21FN6O2
Molecular Weight348.38 g/mol
Exact Mass348.17
IUPAC Nameethyl 4-[[2-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nnn(-c3cc(C)ccc3F)n2)CC1
InChIInChI=1S/C16H21FN6O2/c1-3-25-16(24)22-8-6-21(7-9-22)11-15-18-20-23(19-15)14-10-12(2)4-5-13(14)17/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyHOUFSJNBIFUWKT-UHFFFAOYSA-N
XLogP1.38
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate (CID 11710003) is ethyl 4-[[2-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2nnn(-c3cc(C)ccc3F)n2)CC1.
What is the InChIKey of ethyl 4-[[2-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The InChIKey is HOUFSJNBIFUWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6O2/c1-3-25-16(24)22-8-6-21(7-9-22)11-15-18-20-23(19-15)14-10-12(2)4-5-13(14)17/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 4-[[2-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[2-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-fluoro-5-methylphenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 11710003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).