tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate

C12H17ClN2O2 — CID 131092103

IUPACtert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CCl)n1
InChIInChI=1S/C12H17ClN2O2/c1-12(2,3)17-11(16)14-8-10-6-4-5-9(7-13)15-10/h4-6H,7-8H2,1-3H3,(H,14,16)
InChIKeyNZUPKWDPLRNBGL-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate

tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate (PubChem CID 131092103) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate
PubChem CID131092103
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Nametert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CCl)n1
InChIInChI=1S/C12H17ClN2O2/c1-12(2,3)17-11(16)14-8-10-6-4-5-9(7-13)15-10/h4-6H,7-8H2,1-3H3,(H,14,16)
InChIKeyNZUPKWDPLRNBGL-UHFFFAOYSA-N
XLogP2.85
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.85
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

tert-butyl N-[(6-methyl-2-pyridinyl)methyl]carbamate
CID 63788697
methyl 2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]acetate
CID 90151076
tert-butyl N-[(6-prop-2-enyl-2-pyridinyl)methyl]carbamate
CID 86618645
tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate
CID 68863111
tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]carbamate
CID 170897744
tert-butyl N-[(6-chloropyrazin-2-yl)methyl]carbamate
CID 77231610
tert-butyl N-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]carbamate
CID 140925195
tert-butyl N-[[6-[(1-benzhydrylazetidin-3-yl)methyl]-2-pyridinyl]methyl]carbamate
CID 86618646
tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate
CID 125470334
tert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
CID 91759510
tert-butyl N-[(3-chloroquinoxalin-2-yl)methyl]carbamate
CID 117274297
tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
CID 135396493

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate (CID 131092103) is tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(CCl)n1.
What is the InChIKey of tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate?
The InChIKey is NZUPKWDPLRNBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-12(2,3)17-11(16)14-8-10-6-4-5-9(7-13)15-10/h4-6H,7-8H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate?
tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate has a molecular weight of 256.73 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 131092103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).