methyl 2-[(2S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetate

C16H19FN2O3 — CID 129393431

IUPACmethyl 2-[(2S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1C/C=C/c1ccc(F)cc1
InChIInChI=1S/C16H19FN2O3/c1-22-15(20)11-14-16(21)18-8-10-19(14)9-2-3-12-4-6-13(17)7-5-12/h2-7,14H,8-11H2,1H3,(H,18,21)/b3-2+/t14-/m0/s1
InChIKeyPGPRRSXNJAGABJ-HSWBROFVSA-N
MW306.34 g/mol
LogP1.20
Rot. Bonds5

About methyl 2-[(2S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[(2S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 129393431) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetate
PubChem CID129393431
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Namemethyl 2-[(2S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1C/C=C/c1ccc(F)cc1
InChIInChI=1S/C16H19FN2O3/c1-22-15(20)11-14-16(21)18-8-10-19(14)9-2-3-12-4-6-13(17)7-5-12/h2-7,14H,8-11H2,1H3,(H,18,21)/b3-2+/t14-/m0/s1
InChIKeyPGPRRSXNJAGABJ-HSWBROFVSA-N
XLogP1.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2R)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 29231924
methyl 2-[1-[2-(4-fluorophenoxy)ethyl]-3-oxopiperazin-2-yl]acetate
CID 47010477
N-[2-(methylamino)-2-oxoethyl]-2-[(2S)-3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide
CID 95721162
2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 56902232
2-[(2S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetamide
CID 95725682
N-(2-hydroxyethyl)-N-methyl-2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide
CID 56901443
methyl 2-[1-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 24574910
methyl 2-[3-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-2-yl]acetate
CID 47010478
methyl 2-[(2R)-3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetate
CID 34534079
2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methyl-N-propan-2-ylacetamide
CID 56890537
methyl 2-[(2R)-1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 952254
methyl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
CID 4927019

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetate (CID 129393431) is methyl 2-[(2S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetate is COC(=O)C[C@H]1C(=O)NCCN1C/C=C/c1ccc(F)cc1.
What is the InChIKey of methyl 2-[(2S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is PGPRRSXNJAGABJ-HSWBROFVSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-22-15(20)11-14-16(21)18-8-10-19(14)9-2-3-12-4-6-13(17)7-5-12/h2-7,14H,8-11H2,1H3,(H,18,21)/b3-2+/t14-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[(2S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 306.34 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 129393431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).