methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate

C17H21FN2O4 — CID 110801297

IUPACmethyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(C(=O)c2ccc(F)c(C)c2)CC1
InChIInChI=1S/C17H21FN2O4/c1-12-11-13(3-4-14(12)18)17(23)20-9-7-19(8-10-20)15(21)5-6-16(22)24-2/h3-4,11H,5-10H2,1-2H3
InChIKeyUGKVLAIOUHMNNB-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.37
Rot. Bonds4

About methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate

methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 110801297) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate
PubChem CID110801297
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Namemethyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(C(=O)c2ccc(F)c(C)c2)CC1
InChIInChI=1S/C17H21FN2O4/c1-12-11-13(3-4-14(12)18)17(23)20-9-7-19(8-10-20)15(21)5-6-16(22)24-2/h3-4,11H,5-10H2,1-2H3
InChIKeyUGKVLAIOUHMNNB-UHFFFAOYSA-N
XLogP1.37
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

methyl 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetate
CID 63213140
1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione
CID 82116552
1-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110804143
methyl 4-oxo-4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]butanoate
CID 110817877
methyl 4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801344
methyl 4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797625
methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801295
methyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate
CID 61114419
2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 56825777
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
CID 63209941
[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110808179
methyl 4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817882

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate (CID 110801297) is methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCN(C(=O)c2ccc(F)c(C)c2)CC1.
What is the InChIKey of methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate?
The InChIKey is UGKVLAIOUHMNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-12-11-13(3-4-14(12)18)17(23)20-9-7-19(8-10-20)15(21)5-6-16(22)24-2/h3-4,11H,5-10H2,1-2H3.
What are the key properties of methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate?
methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 336.36 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 110801297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).