tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate

C11H15Br2N3O2 — CID 107237371

IUPACtert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1ncc(Br)cc1Br
InChIInChI=1S/C11H15Br2N3O2/c1-11(2,3)18-10(17)16-15-6-9-8(13)4-7(12)5-14-9/h4-5,15H,6H2,1-3H3,(H,16,17)
InChIKeyWPNGLNSVBQXUAU-UHFFFAOYSA-N
MW381.07 g/mol
LogP3.14
Rot. Bonds3

About tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate

tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate (PubChem CID 107237371) has the molecular formula C11H15Br2N3O2 and a molecular weight of 381.07 g/mol. Its IUPAC name is tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate
PubChem CID107237371
Molecular FormulaC11H15Br2N3O2
Molecular Weight381.07 g/mol
Exact Mass378.95
IUPAC Nametert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1ncc(Br)cc1Br
InChIInChI=1S/C11H15Br2N3O2/c1-11(2,3)18-10(17)16-15-6-9-8(13)4-7(12)5-14-9/h4-5,15H,6H2,1-3H3,(H,16,17)
InChIKeyWPNGLNSVBQXUAU-UHFFFAOYSA-N
XLogP3.14
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.07
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate
CID 133061246
tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate
CID 107253827
tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]ethyl]-N-propylcarbamate
CID 107246256
(3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840504
tert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate
CID 107237310
tert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate
CID 107237228
tert-butyl N-[(5-bromo-2-pyridinyl)amino]carbamate
CID 90190519
methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166544611
tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73213746
tert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate
CID 171562251
tert-butyl N-(3-amino-5-bromo-2-pyridinyl)carbamate
CID 66820532
tert-butyl N-[(6S)-3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-6-yl]carbamate
CID 177053985

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate?
The IUPAC name of tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate (CID 107237371) is tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate?
The canonical SMILES for tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate is CC(C)(C)OC(=O)NNCc1ncc(Br)cc1Br.
What is the InChIKey of tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate?
The InChIKey is WPNGLNSVBQXUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br2N3O2/c1-11(2,3)18-10(17)16-15-6-9-8(13)4-7(12)5-14-9/h4-5,15H,6H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate?
tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate has a molecular weight of 381.07 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate is sourced from PubChem (CID 107237371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).