tert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate

C17H22BrN3O5 — CID 170995570

IUPACtert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C17H22BrN3O5/c1-11-10-19(16(23)26-17(2,3)4)7-8-20(11)15(22)13-6-5-12(21(24)25)9-14(13)18/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyRWLVMTUQVBYJKG-UHFFFAOYSA-N
MW428.28 g/mol
LogP3.44
Rot. Bonds2

About tert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate

tert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate (PubChem CID 170995570) has the molecular formula C17H22BrN3O5 and a molecular weight of 428.28 g/mol. Its IUPAC name is tert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate
PubChem CID170995570
Molecular FormulaC17H22BrN3O5
Molecular Weight428.28 g/mol
Exact Mass427.07
IUPAC Nametert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C17H22BrN3O5/c1-11-10-19(16(23)26-17(2,3)4)7-8-20(11)15(22)13-6-5-12(21(24)25)9-14(13)18/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyRWLVMTUQVBYJKG-UHFFFAOYSA-N
XLogP3.44
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 168509848
tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate
CID 171921528
tert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate
CID 71163870
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 178116417
(2-bromo-4-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 170995619
tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 168511291
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
(2-bromo-4-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
CID 170995616
(2-bromo-4-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120569450
tert-butyl 3-methyl-4-(3-methylthiophene-2-carbonyl)piperazine-1-carboxylate
CID 71634868
tert-butyl 4-(2-fluoro-5-hydroxy-4-methylbenzoyl)-3-methylpiperazine-1-carboxylate
CID 171906086
tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164424

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate (CID 170995570) is tert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of tert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is RWLVMTUQVBYJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O5/c1-11-10-19(16(23)26-17(2,3)4)7-8-20(11)15(22)13-6-5-12(21(24)25)9-14(13)18/h5-6,9,11H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate?
tert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 428.28 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromo-4-nitrobenzoyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 170995570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).