tert-butyl 4-(2-amino-3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxylate

C16H22BrN3O3 — CID 171826976

IUPACtert-butyl 4-(2-amino-3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxylate
SMILESCC1C(=O)N(c2cccc(Br)c2N)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrN3O3/c1-10-14(21)20(12-7-5-6-11(17)13(12)18)9-8-19(10)15(22)23-16(2,3)4/h5-7,10H,8-9,18H2,1-4H3
InChIKeyUETXWZVBDHFTAA-UHFFFAOYSA-N
MW384.27 g/mol
LogP3.00
Rot. Bonds1

About tert-butyl 4-(2-amino-3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxylate

tert-butyl 4-(2-amino-3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxylate (PubChem CID 171826976) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is tert-butyl 4-(2-amino-3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-amino-3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxylate
PubChem CID171826976
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC Nametert-butyl 4-(2-amino-3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxylate
SMILESCC1C(=O)N(c2cccc(Br)c2N)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrN3O3/c1-10-14(21)20(12-7-5-6-11(17)13(12)18)9-8-19(10)15(22)23-16(2,3)4/h5-7,10H,8-9,18H2,1-4H3
InChIKeyUETXWZVBDHFTAA-UHFFFAOYSA-N
XLogP3.00
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.00
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

tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 130430527
tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311
tert-butyl (2R,3S)-3-amino-2-(2-bromophenyl)pyrrolidine-1-carboxylate
CID 125452269
ditert-butyl (1S,6S,14S)-20-bromo-15-methyl-5-oxo-4,13,15-triazapentacyclo[12.7.0.01,6.07,12.016,21]henicosa-7,9,11,16(21),17,19-hexaene-4,13-dicarboxylate
CID 134955876
(2R)-N-tert-butyl-4-(2,3-dimethylphenyl)-2-methyl-3-oxopiperazine-1-carboxamide
CID 93114427
tert-butyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137460965
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
4-(2,2-dimethylpropanoyl)-3-methyl-1-(2-phenylphenyl)piperazin-2-one
CID 42847436
(3R)-4-(3-bromobenzoyl)-1-(2-methoxyphenyl)-3-methylpiperazin-2-one
CID 93322783
tert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 170088283
N-tert-butyl-4-(2-chlorophenyl)-2-methyl-3-oxopiperazine-1-carboxamide
CID 24716736
tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 149428557

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-amino-3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-amino-3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxylate (CID 171826976) is tert-butyl 4-(2-amino-3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-amino-3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-amino-3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxylate is CC1C(=O)N(c2cccc(Br)c2N)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(2-amino-3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxylate?
The InChIKey is UETXWZVBDHFTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3/c1-10-14(21)20(12-7-5-6-11(17)13(12)18)9-8-19(10)15(22)23-16(2,3)4/h5-7,10H,8-9,18H2,1-4H3.
What are the key properties of tert-butyl 4-(2-amino-3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxylate?
tert-butyl 4-(2-amino-3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxylate has a molecular weight of 384.27 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-amino-3-bromophenyl)-2-methyl-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 171826976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).