tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate

C12H17BrN2O2 — CID 133062977

IUPACtert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate
SMILESCN(Cc1cc(Br)ccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H17BrN2O2/c1-12(2,3)17-11(16)15(4)8-10-7-9(13)5-6-14-10/h5-7H,8H2,1-4H3
InChIKeyAJEQPJMTSGNZGC-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate

tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate (PubChem CID 133062977) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate
PubChem CID133062977
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Nametert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate
SMILESCN(Cc1cc(Br)ccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H17BrN2O2/c1-12(2,3)17-11(16)15(4)8-10-7-9(13)5-6-14-10/h5-7H,8H2,1-4H3
InChIKeyAJEQPJMTSGNZGC-UHFFFAOYSA-N
XLogP3.21
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133063651
tert-butyl N-methyl-N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
CID 140802489
tert-butyl N-[(5-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133059742
tert-butyl N-[3-[2-(4-bromo-2-pyridinyl)-1H-imidazol-5-yl]propyl]-N-methylcarbamate
CID 130195033
tert-butyl N-(4-bromo-2-pyridinyl)-N-(2-methylpropyl)carbamate
CID 156580262
tert-butyl N-(4-bromo-2-pyridinyl)-N-(2-methoxyethyl)carbamate
CID 156580264
tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049
tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133058135
tert-butyl N-(4-bromo-2-pyridinyl)-N-(cyclopropylmethyl)carbamate
CID 131735467
tert-butyl N-[(2R)-3-(3-bromophenoxy)-2-hydroxypropyl]-N-methylcarbamate
CID 90426747
2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59404716
tert-butyl N-[(6-bromo-2-methyl-1-oxoisoquinolin-4-yl)methyl]-N-methylcarbamate
CID 178046458

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate (CID 133062977) is tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate is CN(Cc1cc(Br)ccn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate?
The InChIKey is AJEQPJMTSGNZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-12(2,3)17-11(16)15(4)8-10-7-9(13)5-6-14-10/h5-7H,8H2,1-4H3.
What are the key properties of tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate?
tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate has a molecular weight of 301.18 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 133062977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).