tert-butyl N-(6-bromo-2-methoxy-3-pyridinyl)-N-methylcarbamate

C12H17BrN2O3 — CID 118685238

IUPACtert-butyl N-(6-bromo-2-methoxy-3-pyridinyl)-N-methylcarbamate
SMILESCOc1nc(Br)ccc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H17BrN2O3/c1-12(2,3)18-11(16)15(4)8-6-7-9(13)14-10(8)17-5/h6-7H,1-5H3
InChIKeyNHOKTZCTGWCDQC-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl N-(6-bromo-2-methoxy-3-pyridinyl)-N-methylcarbamate

tert-butyl N-(6-bromo-2-methoxy-3-pyridinyl)-N-methylcarbamate (PubChem CID 118685238) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is tert-butyl N-(6-bromo-2-methoxy-3-pyridinyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(6-bromo-2-methoxy-3-pyridinyl)-N-methylcarbamate
PubChem CID118685238
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Nametert-butyl N-(6-bromo-2-methoxy-3-pyridinyl)-N-methylcarbamate
SMILESCOc1nc(Br)ccc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H17BrN2O3/c1-12(2,3)18-11(16)15(4)8-6-7-9(13)14-10(8)17-5/h6-7H,1-5H3
InChIKeyNHOKTZCTGWCDQC-UHFFFAOYSA-N
XLogP3.22
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-bromo-2-methoxy-3-pyridinyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(6-bromo-2-methoxy-3-pyridinyl)-N-methylcarbamate (CID 118685238) is tert-butyl N-(6-bromo-2-methoxy-3-pyridinyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(6-bromo-2-methoxy-3-pyridinyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(6-bromo-2-methoxy-3-pyridinyl)-N-methylcarbamate is COc1nc(Br)ccc1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(6-bromo-2-methoxy-3-pyridinyl)-N-methylcarbamate?
The InChIKey is NHOKTZCTGWCDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-12(2,3)18-11(16)15(4)8-6-7-9(13)14-10(8)17-5/h6-7H,1-5H3.
What are the key properties of tert-butyl N-(6-bromo-2-methoxy-3-pyridinyl)-N-methylcarbamate?
tert-butyl N-(6-bromo-2-methoxy-3-pyridinyl)-N-methylcarbamate has a molecular weight of 317.18 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-bromo-2-methoxy-3-pyridinyl)-N-methylcarbamate is sourced from PubChem (CID 118685238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).