prop-2-enyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate

C15H16ClFN2O3 — CID 108570283

IUPACprop-2-enyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate
SMILESC=CCOC(=O)N1CCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C15H16ClFN2O3/c1-2-10-22-15(21)19-8-6-18(7-9-19)14(20)13-11(16)4-3-5-12(13)17/h2-5H,1,6-10H2
InChIKeyZBHBKMITGULGGA-UHFFFAOYSA-N
MW326.75 g/mol
LogP2.56
Rot. Bonds3

About prop-2-enyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate

prop-2-enyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate (PubChem CID 108570283) has the molecular formula C15H16ClFN2O3 and a molecular weight of 326.75 g/mol. Its IUPAC name is prop-2-enyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate
PubChem CID108570283
Molecular FormulaC15H16ClFN2O3
Molecular Weight326.75 g/mol
Exact Mass326.08
IUPAC Nameprop-2-enyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate
SMILESC=CCOC(=O)N1CCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C15H16ClFN2O3/c1-2-10-22-15(21)19-8-6-18(7-9-19)14(20)13-11(16)4-3-5-12(13)17/h2-5H,1,6-10H2
InChIKeyZBHBKMITGULGGA-UHFFFAOYSA-N
XLogP2.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.75
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate
CID 108570281
2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 119307920
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 108536557
(4-tert-butylpiperazin-1-yl)-(2-chloro-6-fluorophenyl)methanone
CID 113074834
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 108544564
(2-chloro-6-fluorophenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 139023381
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 108536978
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 108537079
(2-chloro-6-fluorophenyl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
CID 113075723
(2-chloro-6-fluorophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707486
4-(2-chloro-6-fluorobenzoyl)-N-propylpiperazine-1-carboxamide
CID 110365561
(2S)-2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119756666

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate?
The IUPAC name of prop-2-enyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate (CID 108570283) is prop-2-enyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate?
The canonical SMILES for prop-2-enyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate is C=CCOC(=O)N1CCN(C(=O)c2c(F)cccc2Cl)CC1.
What is the InChIKey of prop-2-enyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate?
The InChIKey is ZBHBKMITGULGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O3/c1-2-10-22-15(21)19-8-6-18(7-9-19)14(20)13-11(16)4-3-5-12(13)17/h2-5H,1,6-10H2.
What are the key properties of prop-2-enyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate?
prop-2-enyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate has a molecular weight of 326.75 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(2-chloro-6-fluorobenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 108570283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).