tert-butyl N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-methylcarbamate

C13H18BrN3O3 — CID 130300245

IUPACtert-butyl N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)Nc1cccc(Br)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H18BrN3O3/c1-13(2,3)20-12(19)17(4)8-11(18)16-10-7-5-6-9(14)15-10/h5-7H,8H2,1-4H3,(H,15,16,18)
InChIKeyXFHQPVXSUDXOIG-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.65
Rot. Bonds3

About tert-butyl N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 130300245) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is tert-butyl N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-methylcarbamate
PubChem CID130300245
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Nametert-butyl N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)Nc1cccc(Br)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H18BrN3O3/c1-13(2,3)20-12(19)17(4)8-11(18)16-10-7-5-6-9(14)15-10/h5-7H,8H2,1-4H3,(H,15,16,18)
InChIKeyXFHQPVXSUDXOIG-UHFFFAOYSA-N
XLogP2.65
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-[(6-bromo-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate
CID 130325015
N-(6-bromo-2-pyridinyl)propanamide
CID 43520454
methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate
CID 139612587
tert-butyl N-[(6-bromo-2-pyridinyl)methyl]-N-propan-2-ylcarbamate
CID 87834368
tert-butyl N-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-methylcarbamate
CID 56520607
tert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 126653827
tert-butyl N-(2-hydrazinyl-2-oxoethyl)-N-methylcarbamate
CID 56698929
(2S)-2-amino-N-(6-bromo-2-pyridinyl)-3-methylbutanamide
CID 130299804
N-(6-bromo-2-pyridinyl)-3-propoxypropanamide
CID 62717521
tert-butyl N-[6-[(dimethylamino)methyl]-2-pyridinyl]carbamate
CID 178156276
tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133058135
tert-butyl 2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoro-4-methylpyrrolidine-1-carboxylate
CID 135360717

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-methylcarbamate (CID 130300245) is tert-butyl N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-methylcarbamate is CN(CC(=O)Nc1cccc(Br)n1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is XFHQPVXSUDXOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-13(2,3)20-12(19)17(4)8-11(18)16-10-7-5-6-9(14)15-10/h5-7H,8H2,1-4H3,(H,15,16,18).
What are the key properties of tert-butyl N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 344.21 g/mol, XLogP of 2.65, 3 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)amino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 130300245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).