tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate

C17H24Br2N2O2 — CID 107241473

IUPACtert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCc2ccc(Br)c(Br)c2)C1
InChIInChI=1S/C17H24Br2N2O2/c1-17(2,3)23-16(22)21-8-4-5-13(11-21)20-10-12-6-7-14(18)15(19)9-12/h6-7,9,13,20H,4-5,8,10-11H2,1-3H3
InChIKeyBOBLRMMBKXDTCO-UHFFFAOYSA-N
MW448.20 g/mol
LogP4.70
Rot. Bonds3

About tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate

tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate (PubChem CID 107241473) has the molecular formula C17H24Br2N2O2 and a molecular weight of 448.20 g/mol. Its IUPAC name is tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate
PubChem CID107241473
Molecular FormulaC17H24Br2N2O2
Molecular Weight448.20 g/mol
Exact Mass446.02
IUPAC Nametert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCc2ccc(Br)c(Br)c2)C1
InChIInChI=1S/C17H24Br2N2O2/c1-17(2,3)23-16(22)21-8-4-5-13(11-21)20-10-12-6-7-14(18)15(19)9-12/h6-7,9,13,20H,4-5,8,10-11H2,1-3H3
InChIKeyBOBLRMMBKXDTCO-UHFFFAOYSA-N
XLogP4.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.20
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
tert-butyl 3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630849
tert-butyl (3R)-3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630666
tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630851
tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241926
tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 71629276
tert-butyl 3-[(4-formamidophenyl)methylamino]piperidine-1-carboxylate
CID 168653640
tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate
CID 75434853
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609
tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 107241982
tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate
CID 107241799
tert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate
CID 169325405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate (CID 107241473) is tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NCc2ccc(Br)c(Br)c2)C1.
What is the InChIKey of tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate?
The InChIKey is BOBLRMMBKXDTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Br2N2O2/c1-17(2,3)23-16(22)21-8-4-5-13(11-21)20-10-12-6-7-14(18)15(19)9-12/h6-7,9,13,20H,4-5,8,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate?
tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate has a molecular weight of 448.20 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 107241473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).