tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate

C12H17ClN2O2 — CID 133058135

IUPACtert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(Cl)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H17ClN2O2/c1-12(2,3)17-11(16)15(4)8-9-6-5-7-10(13)14-9/h5-7H,8H2,1-4H3
InChIKeyKWHXLJYYKZRNLS-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.10
Rot. Bonds2

About tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate

tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate (PubChem CID 133058135) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
PubChem CID133058135
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Nametert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(Cl)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H17ClN2O2/c1-12(2,3)17-11(16)15(4)8-9-6-5-7-10(13)14-9/h5-7H,8H2,1-4H3
InChIKeyKWHXLJYYKZRNLS-UHFFFAOYSA-N
XLogP3.10
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-N-methylcarbamate
CID 135417251
tert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+)
CID 177207292
tert-butyl N-[(5-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133059742
tert-butyl N-methyl-N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
CID 140802489
tert-butyl N-[6-[(dimethylamino)methyl]-2-pyridinyl]carbamate
CID 178156276
tert-butyl 2-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 91140036
tert-butyl N-(6-chloro-2-pyridinyl)-N-(1-hydroxypropan-2-yl)carbamate
CID 87687103
tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate
CID 133062977
tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133063651
tert-butyl 6-chloropyridine-2-carboxylate
CID 53217451
N-[(6-chloro-2-pyridinyl)methyl]-2-methoxy-N-methylethanamine
CID 79039990
tert-butyl N-(6-ethyl-2-pyridinyl)-N-methylcarbamate
CID 58695834

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate (CID 133058135) is tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate is CN(Cc1cccc(Cl)n1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate?
The InChIKey is KWHXLJYYKZRNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-12(2,3)17-11(16)15(4)8-9-6-5-7-10(13)14-9/h5-7H,8H2,1-4H3.
What are the key properties of tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate?
tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate has a molecular weight of 256.73 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 133058135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).