methyl 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate

C14H17FN2O3 — CID 79777957

IUPACmethyl 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2ccc(C)cc2F)CC1
InChIInChI=1S/C14H17FN2O3/c1-10-3-4-11(12(15)9-10)13(18)16-5-7-17(8-6-16)14(19)20-2/h3-4,9H,5-8H2,1-2H3
InChIKeyGWEBTXYBJRZDJI-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.66
Rot. Bonds1

About methyl 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate

methyl 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate (PubChem CID 79777957) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is methyl 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate
PubChem CID79777957
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Namemethyl 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2ccc(C)cc2F)CC1
InChIInChI=1S/C14H17FN2O3/c1-10-3-4-11(12(15)9-10)13(18)16-5-7-17(8-6-16)14(19)20-2/h3-4,9H,5-8H2,1-2H3
InChIKeyGWEBTXYBJRZDJI-UHFFFAOYSA-N
XLogP1.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2-methoxy-5-methylbenzoyl)piperazine-1-carboxylate
CID 110803244
(4-ethylpiperazin-1-yl)-(2-fluoro-4-methylphenyl)methanone
CID 70215264
(4-bromophenyl)-[4-(2-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 154840193
(2-fluoro-4-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 70215265
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
(2-fluorophenyl)-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]methanone
CID 33466313
8-azaspiro[4.5]decan-8-yl-(2-fluoro-4-methylphenyl)methanone
CID 79796110
azetidin-1-yl-(2-fluoro-5-methylphenyl)methanone
CID 118296976
methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250
methyl 4-(2,4-dibromobenzoyl)piperazine-1-carboxylate
CID 103882580
(7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone
CID 107300773
ethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate
CID 62075004

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate (CID 79777957) is methyl 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)c2ccc(C)cc2F)CC1.
What is the InChIKey of methyl 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate?
The InChIKey is GWEBTXYBJRZDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-10-3-4-11(12(15)9-10)13(18)16-5-7-17(8-6-16)14(19)20-2/h3-4,9H,5-8H2,1-2H3.
What are the key properties of methyl 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate?
methyl 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate has a molecular weight of 280.30 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 79777957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).