tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-bromo-2-pyridinyl)amino]piperidine-1-carboxylate;2,5-dibromopyridine

C30H45Br3N6O4 — CID 159561312

IUPACtert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-bromo-2-pyridinyl)amino]piperidine-1-carboxylate;2,5-dibromopyridine
SMILESBrc1ccc(Br)nc1.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2ccc(Br)cn2)CC1
InChIInChI=1S/C15H22BrN3O2.C10H20N2O2.C5H3Br2N/c1-15(2,3)21-14(20)19-8-6-12(7-9-19)18-13-5-4-11(16)10-17-13;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;6-4-1-2-5(7)8-3-4/h4-5,10,12H,6-9H2,1-3H3,(H,17,18);8H,4-7,11H2,1-3H3;1-3H
InChIKeyMGQRBRBJTVNGOJ-UHFFFAOYSA-N
MW793.44 g/mol
LogP7.61
Rot. Bonds2

About tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-bromo-2-pyridinyl)amino]piperidine-1-carboxylate;2,5-dibromopyridine

tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-bromo-2-pyridinyl)amino]piperidine-1-carboxylate;2,5-dibromopyridine (PubChem CID 159561312) has the molecular formula C30H45Br3N6O4 and a molecular weight of 793.44 g/mol. Its IUPAC name is tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-bromo-2-pyridinyl)amino]piperidine-1-carboxylate;2,5-dibromopyridine.

Molecular Properties

Compound Nametert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-bromo-2-pyridinyl)amino]piperidine-1-carboxylate;2,5-dibromopyridine
PubChem CID159561312
Molecular FormulaC30H45Br3N6O4
Molecular Weight793.44 g/mol
Exact Mass790.11
IUPAC Nametert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-bromo-2-pyridinyl)amino]piperidine-1-carboxylate;2,5-dibromopyridine
SMILESBrc1ccc(Br)nc1.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2ccc(Br)cn2)CC1
InChIInChI=1S/C15H22BrN3O2.C10H20N2O2.C5H3Br2N/c1-15(2,3)21-14(20)19-8-6-12(7-9-19)18-13-5-4-11(16)10-17-13;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;6-4-1-2-5(7)8-3-4/h4-5,10,12H,6-9H2,1-3H3,(H,17,18);8H,4-7,11H2,1-3H3;1-3H
InChIKeyMGQRBRBJTVNGOJ-UHFFFAOYSA-N
XLogP7.61
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.44
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
2-bromo-6-chloropyrazine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(6-chloropyrazin-2-yl)amino]piperidine-1-carboxylate
CID 158644505
tert-butyl 4-[(6-bromopyrazin-2-yl)amino]piperidine-1-carboxylate
CID 155098015
1-bromo-4-(trifluoromethylsulfanyl)benzene;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[4-(trifluoromethylsulfanyl)anilino]piperidine-1-carboxylate
CID 159755307
tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 119087105
5-bromopyrimidine;tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 162047212
methyl 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 168758594
tert-butyl 4-[[(5-amino-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 53255819
tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride
CID 158175517
tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 67198211
tert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate
CID 66936969
tert-butyl (3S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 171663321

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-bromo-2-pyridinyl)amino]piperidine-1-carboxylate;2,5-dibromopyridine?
The IUPAC name of tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-bromo-2-pyridinyl)amino]piperidine-1-carboxylate;2,5-dibromopyridine (CID 159561312) is tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-bromo-2-pyridinyl)amino]piperidine-1-carboxylate;2,5-dibromopyridine.
What is the SMILES notation for tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-bromo-2-pyridinyl)amino]piperidine-1-carboxylate;2,5-dibromopyridine?
The canonical SMILES for tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-bromo-2-pyridinyl)amino]piperidine-1-carboxylate;2,5-dibromopyridine is Brc1ccc(Br)nc1.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2ccc(Br)cn2)CC1.
What is the InChIKey of tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-bromo-2-pyridinyl)amino]piperidine-1-carboxylate;2,5-dibromopyridine?
The InChIKey is MGQRBRBJTVNGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2.C10H20N2O2.C5H3Br2N/c1-15(2,3)21-14(20)19-8-6-12(7-9-19)18-13-5-4-11(16)10-17-13;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;6-4-1-2-5(7)8-3-4/h4-5,10,12H,6-9H2,1-3H3,(H,17,18);8H,4-7,11H2,1-3H3;1-3H.
What are the key properties of tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-bromo-2-pyridinyl)amino]piperidine-1-carboxylate;2,5-dibromopyridine?
tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-bromo-2-pyridinyl)amino]piperidine-1-carboxylate;2,5-dibromopyridine has a molecular weight of 793.44 g/mol, XLogP of 7.61, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-bromo-2-pyridinyl)amino]piperidine-1-carboxylate;2,5-dibromopyridine is sourced from PubChem (CID 159561312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).