butyl 2-[1-(2-fluorobenzoyl)-3-oxopiperazin-2-yl]acetate

C17H21FN2O4 — CID 4959194

IUPACbutyl 2-[1-(2-fluorobenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccccc1F
InChIInChI=1S/C17H21FN2O4/c1-2-3-10-24-15(21)11-14-16(22)19-8-9-20(14)17(23)12-6-4-5-7-13(12)18/h4-7,14H,2-3,8-11H2,1H3,(H,19,22)
InChIKeyKWYYEHJPFXWURG-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.50
Rot. Bonds6

About butyl 2-[1-(2-fluorobenzoyl)-3-oxopiperazin-2-yl]acetate

butyl 2-[1-(2-fluorobenzoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 4959194) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is butyl 2-[1-(2-fluorobenzoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-(2-fluorobenzoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID4959194
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Namebutyl 2-[1-(2-fluorobenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccccc1F
InChIInChI=1S/C17H21FN2O4/c1-2-3-10-24-15(21)11-14-16(22)19-8-9-20(14)17(23)12-6-4-5-7-13(12)18/h4-7,14H,2-3,8-11H2,1H3,(H,19,22)
InChIKeyKWYYEHJPFXWURG-UHFFFAOYSA-N
XLogP1.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073625
butyl 2-[(2R)-1-(2-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 9298216
butyl 2-[1-(2-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4959143
propyl 2-[(2R)-3-oxo-1-(2-pentoxybenzoyl)piperazin-2-yl]acetate
CID 9232310
butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate
CID 9298063
3-methylbutyl 2-[1-(2-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17079785
decyl 2-[1-[2-(2-ethoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17122807
pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073637
butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate
CID 9298231
pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073678
2-phenoxyethyl 2-[3-oxo-1-(2-pentoxybenzoyl)piperazin-2-yl]acetate
CID 4946675
3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 42426956

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-(2-fluorobenzoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-(2-fluorobenzoyl)-3-oxopiperazin-2-yl]acetate (CID 4959194) is butyl 2-[1-(2-fluorobenzoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-(2-fluorobenzoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-(2-fluorobenzoyl)-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccccc1F.
What is the InChIKey of butyl 2-[1-(2-fluorobenzoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is KWYYEHJPFXWURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-2-3-10-24-15(21)11-14-16(22)19-8-9-20(14)17(23)12-6-4-5-7-13(12)18/h4-7,14H,2-3,8-11H2,1H3,(H,19,22).
What are the key properties of butyl 2-[1-(2-fluorobenzoyl)-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-(2-fluorobenzoyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 336.36 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-(2-fluorobenzoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4959194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).