tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate

C12H17BrN2O2 — CID 141274850

IUPACtert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ncccc1CBr
InChIInChI=1S/C12H17BrN2O2/c1-12(2,3)17-11(16)15(4)10-9(8-13)6-5-7-14-10/h5-7H,8H2,1-4H3
InChIKeyXIXDISVNDTTZPO-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.35
Rot. Bonds2

About tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate

tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate (PubChem CID 141274850) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate
PubChem CID141274850
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Nametert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ncccc1CBr
InChIInChI=1S/C12H17BrN2O2/c1-12(2,3)17-11(16)15(4)10-9(8-13)6-5-7-14-10/h5-7H,8H2,1-4H3
InChIKeyXIXDISVNDTTZPO-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloroethyl N-methyl-N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]carbamate
CID 153297641
tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 174161634
tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate
CID 58820603
tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate
CID 102540759
[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 137471335
chloromethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate
CID 142619302
tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232067
tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-methylcarbamate
CID 152843772
3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate
CID 156628846
tert-butyl N-amino-N-(3-methyl-2-pyridinyl)carbamate
CID 173130501
tert-butyl N-imidazo[1,2-a]pyrazin-8-yl-N-methylcarbamate
CID 141203596
tert-butyl N-[2-[(3-carbamoyl-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate
CID 141414305

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate (CID 141274850) is tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ncccc1CBr.
What is the InChIKey of tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate?
The InChIKey is XIXDISVNDTTZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-12(2,3)17-11(16)15(4)10-9(8-13)6-5-7-14-10/h5-7H,8H2,1-4H3.
What are the key properties of tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate?
tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate has a molecular weight of 301.18 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 141274850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).