methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate

C13H16BrN3O3 — CID 61139319

IUPACmethyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2ccc(Br)c(N)c2)CC1
InChIInChI=1S/C13H16BrN3O3/c1-20-13(19)17-6-4-16(5-7-17)12(18)9-2-3-10(14)11(15)8-9/h2-3,8H,4-7,15H2,1H3
InChIKeySOJUSFLIYXESKM-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.56
Rot. Bonds1

About methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate

methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate (PubChem CID 61139319) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate
PubChem CID61139319
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Namemethyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2ccc(Br)c(N)c2)CC1
InChIInChI=1S/C13H16BrN3O3/c1-20-13(19)17-6-4-16(5-7-17)12(18)9-2-3-10(14)11(15)8-9/h2-3,8H,4-7,15H2,1H3
InChIKeySOJUSFLIYXESKM-UHFFFAOYSA-N
XLogP1.56
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.56
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

4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde
CID 39451903
(3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530150
methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808701
methyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate
CID 103908088
(3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103355028
(3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62884852
(3-amino-4-bromophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone
CID 62935978
(3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 61092791
(3-amino-4-bromophenyl)-[4-(diethylamino)piperidin-1-yl]methanone
CID 61115958
methyl 4-(5-amino-2-bromo-4-fluorobenzoyl)piperazine-1-carboxylate
CID 62816131
aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
(3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63166595

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate (CID 61139319) is methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)c2ccc(Br)c(N)c2)CC1.
What is the InChIKey of methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate?
The InChIKey is SOJUSFLIYXESKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-20-13(19)17-6-4-16(5-7-17)12(18)9-2-3-10(14)11(15)8-9/h2-3,8H,4-7,15H2,1H3.
What are the key properties of methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate?
methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate has a molecular weight of 342.19 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 61139319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).