benzyl 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate

C20H21FN6O2 — CID 30937734

IUPACbenzyl 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1
InChIInChI=1S/C20H21FN6O2/c21-17-7-4-8-18(13-17)27-19(22-23-24-27)14-25-9-11-26(12-10-25)20(28)29-15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2
InChIKeyIHHXWEXPKGVPEQ-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.26
Rot. Bonds5

About benzyl 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate

benzyl 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate (PubChem CID 30937734) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is benzyl 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate
PubChem CID30937734
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Namebenzyl 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1
InChIInChI=1S/C20H21FN6O2/c21-17-7-4-8-18(13-17)27-19(22-23-24-27)14-25-9-11-26(12-10-25)20(28)29-15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2
InChIKeyIHHXWEXPKGVPEQ-UHFFFAOYSA-N
XLogP2.26
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate (CID 30937734) is benzyl 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1.
What is the InChIKey of benzyl 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
The InChIKey is IHHXWEXPKGVPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c21-17-7-4-8-18(13-17)27-19(22-23-24-27)14-25-9-11-26(12-10-25)20(28)29-15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2.
What are the key properties of benzyl 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate?
benzyl 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate has a molecular weight of 396.43 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 30937734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).