Tert-butyl 4-((2-bromo-5-nitropyridin-4-ylamino)methyl)piperidine-1-carboxylate

HCID 59613428

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)(C)OC(=O)N1CCC(CNc2cc(Br)ncc2[N+](=O)[O-])CC1
InChIKey: IGBWYUVEGOZDKR-UHFFFAOYSA-N
Molecular formula: C16H23BrN4O4
Average molar mass: 415.28 g/mol

Names & identifiers

Preferred name: Tert-butyl 4-((2-bromo-5-nitropyridin-4-ylamino)methyl)piperidine-1-carboxylate
IUPAC: tert-butyl 4-[[(2-bromo-5-nitro-4-pyridinyl)amino]methyl]piperidine-1-carboxylate

Names & synonyms

SCHEMBL620258IGBWYUVEGOZDKR-UHFFFAOYSA-Ntert-butyl 4-((2-bromo-5-nitropyridin-4-ylamino)methyl)piperidine-1-carboxylate

Database identifiers

PubChem CID: 59613428

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 100 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 25
Formal charge: 0
Complexity: 472

Related reactions

7 records

New reaction record

HRID 144998As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 384628As productuspto-grants-2013_02

HRID 384629As reactantuspto-grants-2013_02

HRID 556791As productuspto-grants-2011_11

HRID 556792As reactantuspto-grants-2011_11

HRID 669476As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1567261As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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