ethyl 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate

C16H19FN6O3 — CID 30937013

IUPACethyl 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C16H19FN6O3/c1-2-26-16(25)15(24)22-9-7-21(8-10-22)11-14-18-19-20-23(14)13-5-3-12(17)4-6-13/h3-6H,2,7-11H2,1H3
InChIKeyVSZDYXYKDLCCAA-UHFFFAOYSA-N
MW362.37 g/mol
LogP0.01
Rot. Bonds4

About ethyl 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate

ethyl 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate (PubChem CID 30937013) has the molecular formula C16H19FN6O3 and a molecular weight of 362.37 g/mol. Its IUPAC name is ethyl 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
PubChem CID30937013
Molecular FormulaC16H19FN6O3
Molecular Weight362.37 g/mol
Exact Mass362.15
IUPAC Nameethyl 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C16H19FN6O3/c1-2-26-16(25)15(24)22-9-7-21(8-10-22)11-14-18-19-20-23(14)13-5-3-12(17)4-6-13/h3-6H,2,7-11H2,1H3
InChIKeyVSZDYXYKDLCCAA-UHFFFAOYSA-N
XLogP0.01
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
CID 30938052
ethyl 2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
CID 30937494
2-(4-ethoxyphenyl)-1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937243
(4-fluorophenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30858119
1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one
CID 71961406
1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858415
(4-fluorophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938400
N-(3,5-dimethylphenyl)-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340315
ethyl 4-oxo-4-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butanoate
CID 30936106
2-(4-ethoxyphenoxy)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937902
(2-bromophenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937102
(2,4-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937070

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate (CID 30937013) is ethyl 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate?
The InChIKey is VSZDYXYKDLCCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6O3/c1-2-26-16(25)15(24)22-9-7-21(8-10-22)11-14-18-19-20-23(14)13-5-3-12(17)4-6-13/h3-6H,2,7-11H2,1H3.
What are the key properties of ethyl 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate?
ethyl 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate has a molecular weight of 362.37 g/mol, XLogP of 0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 30937013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).