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

C11H15BrN2O2 — CID 133061112

IUPACtert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccnc1CBr
InChIInChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)14-8-5-4-6-13-9(8)7-12/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyWNSBFDJAGPYYAH-UHFFFAOYSA-N
MW287.16 g/mol
LogP3.32
Rot. Bonds2

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

tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate (PubChem CID 133061112) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate
PubChem CID133061112
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Nametert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccnc1CBr
InChIInChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)14-8-5-4-6-13-9(8)7-12/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyWNSBFDJAGPYYAH-UHFFFAOYSA-N
XLogP3.32
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-(2-hydroxyphenyl)carbamate
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tert-butyl 3-[3-(propanoylamino)-2-pyridinyl]propanoate
CID 46941453
tert-butyl N-[2-[bromo(hydroxy)methyl]phenyl]carbamate
CID 172603488
tert-butyl N-[3-(bromomethyl)naphthalen-2-yl]carbamate
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tert-butyl N-[5-(bromomethyl)pyrazin-2-yl]carbamate;ethane
CID 143167789
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate
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tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 155895576

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate (CID 133061112) is tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cccnc1CBr.
What is the InChIKey of tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate?
The InChIKey is WNSBFDJAGPYYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)14-8-5-4-6-13-9(8)7-12/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate?
tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate has a molecular weight of 287.16 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 133061112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).