methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate

C14H14F2N2O4 — CID 3994011

IUPACmethyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=O)c1c(F)cccc1F
InChIInChI=1S/C14H14F2N2O4/c1-22-11(19)7-10-13(20)17-5-6-18(10)14(21)12-8(15)3-2-4-9(12)16/h2-4,10H,5-7H2,1H3,(H,17,20)
InChIKeyYBVGHGWAZZTNTF-UHFFFAOYSA-N
MW312.27 g/mol
LogP0.47
Rot. Bonds3

About methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate

methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 3994011) has the molecular formula C14H14F2N2O4 and a molecular weight of 312.27 g/mol. Its IUPAC name is methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID3994011
Molecular FormulaC14H14F2N2O4
Molecular Weight312.27 g/mol
Exact Mass312.09
IUPAC Namemethyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=O)c1c(F)cccc1F
InChIInChI=1S/C14H14F2N2O4/c1-22-11(19)7-10-13(20)17-5-6-18(10)14(21)12-8(15)3-2-4-9(12)16/h2-4,10H,5-7H2,1H3,(H,17,20)
InChIKeyYBVGHGWAZZTNTF-UHFFFAOYSA-N
XLogP0.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetate
CID 656047
butyl 2-[1-(2-fluorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4959194
methyl 2-[1-(indolizine-3-carbonyl)-3-oxopiperazin-2-yl]acetate
CID 162634981
methyl 2-[1-(5-chloropyridine-2-carbonyl)-3-oxopiperazin-2-yl]acetate
CID 56873399
methyl 2-[(2R)-1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 2431498
methyl 3-[[2-[(2S)-1-(2-chloro-6-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
CID 6975983
methyl 2-[(2R)-1-[2-(1H-imidazol-2-yl)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 95192507
methyl 2-[(2S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate
CID 124627373
3-ethyl-4-[3-fluoro-2-(methylamino)benzoyl]piperazin-2-one
CID 63604442
methyl 2-[1-[2-(4-chlorophenyl)sulfanylacetyl]-3-oxopiperazin-2-yl]acetate
CID 17036218
methyl 2-[1-[2-(4-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 2919627
tert-butyl 2-(2-methoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
CID 2986153

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate (CID 3994011) is methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1C(=O)c1c(F)cccc1F.
What is the InChIKey of methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is YBVGHGWAZZTNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O4/c1-22-11(19)7-10-13(20)17-5-6-18(10)14(21)12-8(15)3-2-4-9(12)16/h2-4,10H,5-7H2,1H3,(H,17,20).
What are the key properties of methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 312.27 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 3994011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).