tert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate

C12H17BrN2O3 — CID 90434725

IUPACtert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cccc(Br)n1
InChIInChI=1S/C12H17BrN2O3/c1-12(2,3)18-11(16)14-7-8-17-10-6-4-5-9(13)15-10/h4-6H,7-8H2,1-3H3,(H,14,16)
InChIKeySKHBXKPJZIRSON-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate

tert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate (PubChem CID 90434725) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is tert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate
PubChem CID90434725
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Nametert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cccc(Br)n1
InChIInChI=1S/C12H17BrN2O3/c1-12(2,3)18-11(16)14-7-8-17-10-6-4-5-9(13)15-10/h4-6H,7-8H2,1-3H3,(H,14,16)
InChIKeySKHBXKPJZIRSON-UHFFFAOYSA-N
XLogP2.75
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate
CID 125470334
tert-butyl N-[2-(6-chloropyrimidin-4-yl)oxyethyl]carbamate
CID 175662867
tert-butyl N-[2-[(6-ethoxy-2-pyridinyl)amino]ethyl]carbamate
CID 115735888
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]carbamate
CID 145199582
tert-butyl 4-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630068
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[2-[(2,6-dimethyl-3-pyridinyl)oxy]ethyl]carbamate;ethane
CID 142077539
tert-butyl N-[2-(2-bromo-3-formylphenoxy)ethyl]carbamate
CID 156905544
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate (CID 90434725) is tert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1cccc(Br)n1.
What is the InChIKey of tert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate?
The InChIKey is SKHBXKPJZIRSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-12(2,3)18-11(16)14-7-8-17-10-6-4-5-9(13)15-10/h4-6H,7-8H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate?
tert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate has a molecular weight of 317.18 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate is sourced from PubChem (CID 90434725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).