tert-butyl N-[(3-bromo-1-methyl-6-oxo-2-pyridinyl)methyl]carbamate

C12H17BrN2O3 — CID 141049247

IUPACtert-butyl N-[(3-bromo-1-methyl-6-oxo-2-pyridinyl)methyl]carbamate
SMILESCn1c(CNC(=O)OC(C)(C)C)c(Br)ccc1=O
InChIInChI=1S/C12H17BrN2O3/c1-12(2,3)18-11(17)14-7-9-8(13)5-6-10(16)15(9)4/h5-6H,7H2,1-4H3,(H,14,17)
InChIKeyWMHMASHVTOIUDG-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.17
Rot. Bonds2

About tert-butyl N-[(3-bromo-1-methyl-6-oxo-2-pyridinyl)methyl]carbamate

tert-butyl N-[(3-bromo-1-methyl-6-oxo-2-pyridinyl)methyl]carbamate (PubChem CID 141049247) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is tert-butyl N-[(3-bromo-1-methyl-6-oxo-2-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-bromo-1-methyl-6-oxo-2-pyridinyl)methyl]carbamate
PubChem CID141049247
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Nametert-butyl N-[(3-bromo-1-methyl-6-oxo-2-pyridinyl)methyl]carbamate
SMILESCn1c(CNC(=O)OC(C)(C)C)c(Br)ccc1=O
InChIInChI=1S/C12H17BrN2O3/c1-12(2,3)18-11(17)14-7-9-8(13)5-6-10(16)15(9)4/h5-6H,7H2,1-4H3,(H,14,17)
InChIKeyWMHMASHVTOIUDG-UHFFFAOYSA-N
XLogP2.17
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-bromo-1-methyl-6-oxo-2-pyridinyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-bromo-1-methyl-6-oxo-2-pyridinyl)methyl]carbamate (CID 141049247) is tert-butyl N-[(3-bromo-1-methyl-6-oxo-2-pyridinyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-bromo-1-methyl-6-oxo-2-pyridinyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-bromo-1-methyl-6-oxo-2-pyridinyl)methyl]carbamate is Cn1c(CNC(=O)OC(C)(C)C)c(Br)ccc1=O.
What is the InChIKey of tert-butyl N-[(3-bromo-1-methyl-6-oxo-2-pyridinyl)methyl]carbamate?
The InChIKey is WMHMASHVTOIUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-12(2,3)18-11(17)14-7-9-8(13)5-6-10(16)15(9)4/h5-6H,7H2,1-4H3,(H,14,17).
What are the key properties of tert-butyl N-[(3-bromo-1-methyl-6-oxo-2-pyridinyl)methyl]carbamate?
tert-butyl N-[(3-bromo-1-methyl-6-oxo-2-pyridinyl)methyl]carbamate has a molecular weight of 317.18 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-bromo-1-methyl-6-oxo-2-pyridinyl)methyl]carbamate is sourced from PubChem (CID 141049247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).