methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate

C16H23FN2O2 — CID 79413715

IUPACmethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN2O2/c1-12(16(20)21-3)13(2)18-8-10-19(11-9-18)15-6-4-14(17)5-7-15/h4-7,12-13H,8-11H2,1-3H3
InChIKeyZUVUDXBQJWMYOM-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.15
Rot. Bonds4

About methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate

methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate (PubChem CID 79413715) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate
PubChem CID79413715
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Namemethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN2O2/c1-12(16(20)21-3)13(2)18-8-10-19(11-9-18)15-6-4-14(17)5-7-15/h4-7,12-13H,8-11H2,1-3H3
InChIKeyZUVUDXBQJWMYOM-UHFFFAOYSA-N
XLogP2.15
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoate
CID 43398425
methyl 2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetate
CID 86879116
N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 18078500
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]propanamide
CID 134038219
3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutan-1-amine
CID 79414716
methyl (2S)-2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate
CID 7327391
N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 78698233
methyl 2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate bromide
CID 43831496
methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 2012778
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 8703867
ethane;1-(4-fluorophenyl)-4-propan-2-ylpiperazine
CID 144656780
N-(cyclohexylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 4880388

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate?
The IUPAC name of methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate (CID 79413715) is methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate?
The canonical SMILES for methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate is COC(=O)C(C)C(C)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate?
The InChIKey is ZUVUDXBQJWMYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-12(16(20)21-3)13(2)18-8-10-19(11-9-18)15-6-4-14(17)5-7-15/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate?
methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate has a molecular weight of 294.37 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate is sourced from PubChem (CID 79413715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).