methyl 4-(3-fluoropiperazin-1-yl)benzoate

C12H15FN2O2 — CID 174491118

IUPACmethyl 4-(3-fluoropiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCNC(F)C2)cc1
InChIInChI=1S/C12H15FN2O2/c1-17-12(16)9-2-4-10(5-3-9)15-7-6-14-11(13)8-15/h2-5,11,14H,6-8H2,1H3
InChIKeyKTBAYBZHVHFOQO-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.18
Rot. Bonds2

About methyl 4-(3-fluoropiperazin-1-yl)benzoate

methyl 4-(3-fluoropiperazin-1-yl)benzoate (PubChem CID 174491118) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is methyl 4-(3-fluoropiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-fluoropiperazin-1-yl)benzoate
PubChem CID174491118
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Namemethyl 4-(3-fluoropiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCNC(F)C2)cc1
InChIInChI=1S/C12H15FN2O2/c1-17-12(16)9-2-4-10(5-3-9)15-7-6-14-11(13)8-15/h2-5,11,14H,6-8H2,1H3
InChIKeyKTBAYBZHVHFOQO-UHFFFAOYSA-N
XLogP1.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-butylpiperazin-1-yl)benzoate
CID 44828984
ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate
CID 70155537
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
methyl 4-[2-(hydroxymethyl)morpholin-4-yl]benzoate
CID 117008733
methyl 4-(3-methyl-4-methylsulfonylpiperazin-1-yl)benzoate
CID 51104012
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
benzyl 4-[(3S)-3-(hydroxymethyl)piperazin-1-yl]benzoate
CID 134413903
methyl 4-[3-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]benzoate
CID 71874419
methyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367010
methyl 4-[(3S)-4-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate
CID 124839911
methyl 4-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate
CID 94800587
methyl 4-[4-(cyclopentylcarbamoyl)piperazin-1-yl]benzoate
CID 113104537

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-fluoropiperazin-1-yl)benzoate?
The IUPAC name of methyl 4-(3-fluoropiperazin-1-yl)benzoate (CID 174491118) is methyl 4-(3-fluoropiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 4-(3-fluoropiperazin-1-yl)benzoate?
The canonical SMILES for methyl 4-(3-fluoropiperazin-1-yl)benzoate is COC(=O)c1ccc(N2CCNC(F)C2)cc1.
What is the InChIKey of methyl 4-(3-fluoropiperazin-1-yl)benzoate?
The InChIKey is KTBAYBZHVHFOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-17-12(16)9-2-4-10(5-3-9)15-7-6-14-11(13)8-15/h2-5,11,14H,6-8H2,1H3.
What are the key properties of methyl 4-(3-fluoropiperazin-1-yl)benzoate?
methyl 4-(3-fluoropiperazin-1-yl)benzoate has a molecular weight of 238.26 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-fluoropiperazin-1-yl)benzoate is sourced from PubChem (CID 174491118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).