tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate

C13H19BrN2O2 — CID 125470334

IUPACtert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1cccc(Br)n1
InChIInChI=1S/C13H19BrN2O2/c1-13(2,3)18-12(17)15-9-5-7-10-6-4-8-11(14)16-10/h4,6,8H,5,7,9H2,1-3H3,(H,15,17)
InChIKeyJMKKEFNKGRGBIV-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate

tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate (PubChem CID 125470334) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate
PubChem CID125470334
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Nametert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1cccc(Br)n1
InChIInChI=1S/C13H19BrN2O2/c1-13(2,3)18-12(17)15-9-5-7-10-6-4-8-11(14)16-10/h4,6,8H,5,7,9H2,1-3H3,(H,15,17)
InChIKeyJMKKEFNKGRGBIV-UHFFFAOYSA-N
XLogP3.30
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate
CID 90434725
tert-butyl N-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-pyridinyl]carbamate
CID 140879192
methyl 6-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-pyridinyl]oxymethyl]pyridine-3-carboxylate
CID 170080472
tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate
CID 131092103
tert-butyl N-[(6-methyl-2-pyridinyl)methyl]carbamate
CID 63788697
tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]propyl]carbamate
CID 167230577
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[6-(2-hydroxyethyl)-2-pyridinyl]carbamate
CID 22347558
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
5-(6-bromo-2-pyridinyl)-N-methoxy-N-methylpentanamide
CID 54200368
tert-butyl N-[3-(5-bromo-1,3-thiazol-4-yl)propyl]carbamate
CID 142484370
tert-butyl 2-[2-(6-bromo-2-pyridinyl)ethylamino]-2-methylpiperidine-1-carboxylate
CID 87458085

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate (CID 125470334) is tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate is CC(C)(C)OC(=O)NCCCc1cccc(Br)n1.
What is the InChIKey of tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate?
The InChIKey is JMKKEFNKGRGBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-13(2,3)18-12(17)15-9-5-7-10-6-4-8-11(14)16-10/h4,6,8H,5,7,9H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate?
tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate has a molecular weight of 315.21 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate is sourced from PubChem (CID 125470334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).