methyl 4-(5-amino-2-bromo-4-fluorobenzoyl)piperazine-1-carboxylate

C13H15BrFN3O3 — CID 62816131

IUPACmethyl 4-(5-amino-2-bromo-4-fluorobenzoyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2cc(N)c(F)cc2Br)CC1
InChIInChI=1S/C13H15BrFN3O3/c1-21-13(20)18-4-2-17(3-5-18)12(19)8-6-11(16)10(15)7-9(8)14/h6-7H,2-5,16H2,1H3
InChIKeyQRTDDVXZFQTATK-UHFFFAOYSA-N
MW360.18 g/mol
LogP1.69
Rot. Bonds1

About methyl 4-(5-amino-2-bromo-4-fluorobenzoyl)piperazine-1-carboxylate

methyl 4-(5-amino-2-bromo-4-fluorobenzoyl)piperazine-1-carboxylate (PubChem CID 62816131) has the molecular formula C13H15BrFN3O3 and a molecular weight of 360.18 g/mol. Its IUPAC name is methyl 4-(5-amino-2-bromo-4-fluorobenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-amino-2-bromo-4-fluorobenzoyl)piperazine-1-carboxylate
PubChem CID62816131
Molecular FormulaC13H15BrFN3O3
Molecular Weight360.18 g/mol
Exact Mass359.03
IUPAC Namemethyl 4-(5-amino-2-bromo-4-fluorobenzoyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2cc(N)c(F)cc2Br)CC1
InChIInChI=1S/C13H15BrFN3O3/c1-21-13(20)18-4-2-17(3-5-18)12(19)8-6-11(16)10(15)7-9(8)14/h6-7H,2-5,16H2,1H3
InChIKeyQRTDDVXZFQTATK-UHFFFAOYSA-N
XLogP1.69
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-bromo-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 62831061
(5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81096176
(5-amino-2-bromo-4-fluorophenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 63156469
methyl 4-(2,4-dibromobenzoyl)piperazine-1-carboxylate
CID 103882580
(5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210164
methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate
CID 61139319
methyl 1-(5-amino-2-bromo-4-fluorobenzoyl)piperidine-2-carboxylate
CID 62814561
methyl 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate
CID 79777957
(5-amino-2-bromo-4-fluorophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 62814552
(5-amino-2-bromo-4-fluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63168386
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
(5-amino-2-bromo-4-fluorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 62831070

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-amino-2-bromo-4-fluorobenzoyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(5-amino-2-bromo-4-fluorobenzoyl)piperazine-1-carboxylate (CID 62816131) is methyl 4-(5-amino-2-bromo-4-fluorobenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(5-amino-2-bromo-4-fluorobenzoyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(5-amino-2-bromo-4-fluorobenzoyl)piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)c2cc(N)c(F)cc2Br)CC1.
What is the InChIKey of methyl 4-(5-amino-2-bromo-4-fluorobenzoyl)piperazine-1-carboxylate?
The InChIKey is QRTDDVXZFQTATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O3/c1-21-13(20)18-4-2-17(3-5-18)12(19)8-6-11(16)10(15)7-9(8)14/h6-7H,2-5,16H2,1H3.
What are the key properties of methyl 4-(5-amino-2-bromo-4-fluorobenzoyl)piperazine-1-carboxylate?
methyl 4-(5-amino-2-bromo-4-fluorobenzoyl)piperazine-1-carboxylate has a molecular weight of 360.18 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-amino-2-bromo-4-fluorobenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 62816131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).