methyl 2-[4-(3-fluorobenzoyl)-3-(2-hydroxy-3-phenoxypropyl)-2-oxopiperazin-1-yl]acetate

C23H25FN2O6 — CID 11247772

IUPACmethyl 2-[4-(3-fluorobenzoyl)-3-(2-hydroxy-3-phenoxypropyl)-2-oxopiperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)c2cccc(F)c2)C(CC(O)COc2ccccc2)C1=O
InChIInChI=1S/C23H25FN2O6/c1-31-21(28)14-25-10-11-26(22(29)16-6-5-7-17(24)12-16)20(23(25)30)13-18(27)15-32-19-8-3-2-4-9-19/h2-9,12,18,20,27H,10-11,13-15H2,1H3
InChIKeyNWZZTIZCOBSKFR-UHFFFAOYSA-N
MW444.46 g/mol
LogP1.48
Rot. Bonds8

About methyl 2-[4-(3-fluorobenzoyl)-3-(2-hydroxy-3-phenoxypropyl)-2-oxopiperazin-1-yl]acetate

methyl 2-[4-(3-fluorobenzoyl)-3-(2-hydroxy-3-phenoxypropyl)-2-oxopiperazin-1-yl]acetate (PubChem CID 11247772) has the molecular formula C23H25FN2O6 and a molecular weight of 444.46 g/mol. Its IUPAC name is methyl 2-[4-(3-fluorobenzoyl)-3-(2-hydroxy-3-phenoxypropyl)-2-oxopiperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-fluorobenzoyl)-3-(2-hydroxy-3-phenoxypropyl)-2-oxopiperazin-1-yl]acetate
PubChem CID11247772
Molecular FormulaC23H25FN2O6
Molecular Weight444.46 g/mol
Exact Mass444.17
IUPAC Namemethyl 2-[4-(3-fluorobenzoyl)-3-(2-hydroxy-3-phenoxypropyl)-2-oxopiperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)c2cccc(F)c2)C(CC(O)COc2ccccc2)C1=O
InChIInChI=1S/C23H25FN2O6/c1-31-21(28)14-25-10-11-26(22(29)16-6-5-7-17(24)12-16)20(23(25)30)13-18(27)15-32-19-8-3-2-4-9-19/h2-9,12,18,20,27H,10-11,13-15H2,1H3
InChIKeyNWZZTIZCOBSKFR-UHFFFAOYSA-N
XLogP1.48
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-(3-fluorobenzoyl)-3-(2-hydroxy-3-phenoxypropyl)-2-oxopiperazin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[3-methyl-2-oxo-4-(2-phenylpyrimidine-5-carbonyl)piperazin-1-yl]acetate
CID 50948903
(3-fluorophenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 110638403
1-(3,4-dimethoxyphenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one
CID 24719545
(1R,5S)-7-[(3-fluorophenyl)methyl]-2-(3-methoxybenzoyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
CID 146118263
methyl (3S,5S)-3,5-dihydroxy-6-phenoxyhexanoate
CID 134918879
(3-fluorophenyl)-[(2R)-2-(phenoxymethyl)morpholin-4-yl]methanone
CID 93327921
4-(3-methoxybenzoyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110075912
propan-2-yl 2-[3-oxo-1-[3-(2-phenoxyethoxy)benzoyl]piperazin-2-yl]acetate
CID 4955022
methyl 2-[(3S)-4-(8-fluoroquinoline-2-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate
CID 95127053
N-cyclohexyl-2-hydroxy-2-[1-(3-phenoxybenzoyl)pyrrolidin-2-yl]acetamide
CID 57168474
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 43033960
(3-fluorophenyl)-[3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]methanone
CID 132649138

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-fluorobenzoyl)-3-(2-hydroxy-3-phenoxypropyl)-2-oxopiperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(3-fluorobenzoyl)-3-(2-hydroxy-3-phenoxypropyl)-2-oxopiperazin-1-yl]acetate (CID 11247772) is methyl 2-[4-(3-fluorobenzoyl)-3-(2-hydroxy-3-phenoxypropyl)-2-oxopiperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(3-fluorobenzoyl)-3-(2-hydroxy-3-phenoxypropyl)-2-oxopiperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(3-fluorobenzoyl)-3-(2-hydroxy-3-phenoxypropyl)-2-oxopiperazin-1-yl]acetate is COC(=O)CN1CCN(C(=O)c2cccc(F)c2)C(CC(O)COc2ccccc2)C1=O.
What is the InChIKey of methyl 2-[4-(3-fluorobenzoyl)-3-(2-hydroxy-3-phenoxypropyl)-2-oxopiperazin-1-yl]acetate?
The InChIKey is NWZZTIZCOBSKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O6/c1-31-21(28)14-25-10-11-26(22(29)16-6-5-7-17(24)12-16)20(23(25)30)13-18(27)15-32-19-8-3-2-4-9-19/h2-9,12,18,20,27H,10-11,13-15H2,1H3.
What are the key properties of methyl 2-[4-(3-fluorobenzoyl)-3-(2-hydroxy-3-phenoxypropyl)-2-oxopiperazin-1-yl]acetate?
methyl 2-[4-(3-fluorobenzoyl)-3-(2-hydroxy-3-phenoxypropyl)-2-oxopiperazin-1-yl]acetate has a molecular weight of 444.46 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-fluorobenzoyl)-3-(2-hydroxy-3-phenoxypropyl)-2-oxopiperazin-1-yl]acetate is sourced from PubChem (CID 11247772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).