methyl 2-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate

C17H22FN3O4 — CID 45242481

IUPACmethyl 2-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)CC1C(=O)NCCN1Cc1ccccc1F
InChIInChI=1S/C17H22FN3O4/c1-20(11-16(23)25-2)15(22)9-14-17(24)19-7-8-21(14)10-12-5-3-4-6-13(12)18/h3-6,14H,7-11H2,1-2H3,(H,19,24)
InChIKeyXGTNFCQHMWIPMJ-UHFFFAOYSA-N
MW351.38 g/mol
LogP0.15
Rot. Bonds6

About methyl 2-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate

methyl 2-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate (PubChem CID 45242481) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is methyl 2-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate
PubChem CID45242481
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Namemethyl 2-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)CC1C(=O)NCCN1Cc1ccccc1F
InChIInChI=1S/C17H22FN3O4/c1-20(11-16(23)25-2)15(22)9-14-17(24)19-7-8-21(14)10-12-5-3-4-6-13(12)18/h3-6,14H,7-11H2,1-2H3,(H,19,24)
InChIKeyXGTNFCQHMWIPMJ-UHFFFAOYSA-N
XLogP0.15
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 45230540
ethyl 2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 2997439
2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N-methylacetamide
CID 45188958
2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
CID 24817386
methyl 2-[methyl-[2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetyl]amino]acetate
CID 45237645
2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methylpropyl)-N-propan-2-ylacetamide
CID 56897419
2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 45198435
N-(2-acetamidoethyl)-2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 56903638
N-(2-methoxyethyl)-2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 56885671
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 45172728
2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-propylacetamide
CID 95708335
N-butyl-2-[(2R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 95723294

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate (CID 45242481) is methyl 2-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate is COC(=O)CN(C)C(=O)CC1C(=O)NCCN1Cc1ccccc1F.
What is the InChIKey of methyl 2-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate?
The InChIKey is XGTNFCQHMWIPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-20(11-16(23)25-2)15(22)9-14-17(24)19-7-8-21(14)10-12-5-3-4-6-13(12)18/h3-6,14H,7-11H2,1-2H3,(H,19,24).
What are the key properties of methyl 2-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate?
methyl 2-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate has a molecular weight of 351.38 g/mol, XLogP of 0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate is sourced from PubChem (CID 45242481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).