ethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate

C16H23FN2O2 — CID 114832094

IUPACethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate
SMILESCCOC(=O)C(C)(Cc1ccc(F)cc1)N1CCNCC1
InChIInChI=1S/C16H23FN2O2/c1-3-21-15(20)16(2,19-10-8-18-9-11-19)12-13-4-6-14(17)7-5-13/h4-7,18H,3,8-12H2,1-2H3
InChIKeyZZBVZNDLEKVCLQ-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.60
Rot. Bonds5

About ethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate

ethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate (PubChem CID 114832094) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate
PubChem CID114832094
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Nameethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate
SMILESCCOC(=O)C(C)(Cc1ccc(F)cc1)N1CCNCC1
InChIInChI=1S/C16H23FN2O2/c1-3-21-15(20)16(2,19-10-8-18-9-11-19)12-13-4-6-14(17)7-5-13/h4-7,18H,3,8-12H2,1-2H3
InChIKeyZZBVZNDLEKVCLQ-UHFFFAOYSA-N
XLogP1.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-diazepan-1-yl)-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 114832067
ethyl 2-methyl-2-piperazin-1-ylbutanoate
CID 61001895
ethyl 4-methoxy-2,4-dimethyl-2-piperazin-1-ylpentanoate
CID 54895223
ethyl 2-(3-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 61002608
ethyl 2-(2-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 61002272
ethyl 2-methyl-2-piperazin-1-ylnonanoate
CID 61002741
2-methyl-3-phenyl-2-piperazin-1-ylpropanoic acid
CID 82239792
ethyl 2-(5-fluoro-2-pyridinyl)-2-piperazin-1-ylbutanoate
CID 115938867
ethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate
CID 62536282
ethyl 2-(1,4-diazepan-1-yl)-2,4-dimethylpentanoate
CID 54890908
ethyl 2-[(4-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropanoate
CID 177220599
ethyl 2-(4-bromophenyl)-2-piperazin-1-ylpropanoate
CID 61002025

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate (CID 114832094) is ethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate is CCOC(=O)C(C)(Cc1ccc(F)cc1)N1CCNCC1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate?
The InChIKey is ZZBVZNDLEKVCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-3-21-15(20)16(2,19-10-8-18-9-11-19)12-13-4-6-14(17)7-5-13/h4-7,18H,3,8-12H2,1-2H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate?
ethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate has a molecular weight of 294.37 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate is sourced from PubChem (CID 114832094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).