tert-butyl N-[4-(chloromethyl)-2-pyridinyl]carbamate

C11H15ClN2O2 — CID 21068467

IUPACtert-butyl N-[4-(chloromethyl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CCl)ccn1
InChIInChI=1S/C11H15ClN2O2/c1-11(2,3)16-10(15)14-9-6-8(7-12)4-5-13-9/h4-6H,7H2,1-3H3,(H,13,14,15)
InChIKeyHMQFDFGFYVYALU-UHFFFAOYSA-N
MW242.71 g/mol
LogP3.17
Rot. Bonds2

About tert-butyl N-[4-(chloromethyl)-2-pyridinyl]carbamate

tert-butyl N-[4-(chloromethyl)-2-pyridinyl]carbamate (PubChem CID 21068467) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is tert-butyl N-[4-(chloromethyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(chloromethyl)-2-pyridinyl]carbamate
PubChem CID21068467
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Nametert-butyl N-[4-(chloromethyl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CCl)ccn1
InChIInChI=1S/C11H15ClN2O2/c1-11(2,3)16-10(15)14-9-6-8(7-12)4-5-13-9/h4-6H,7H2,1-3H3,(H,13,14,15)
InChIKeyHMQFDFGFYVYALU-UHFFFAOYSA-N
XLogP3.17
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(chloromethyl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-(chloromethyl)-2-pyridinyl]carbamate (CID 21068467) is tert-butyl N-[4-(chloromethyl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(chloromethyl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(chloromethyl)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(CCl)ccn1.
What is the InChIKey of tert-butyl N-[4-(chloromethyl)-2-pyridinyl]carbamate?
The InChIKey is HMQFDFGFYVYALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-11(2,3)16-10(15)14-9-6-8(7-12)4-5-13-9/h4-6H,7H2,1-3H3,(H,13,14,15).
What are the key properties of tert-butyl N-[4-(chloromethyl)-2-pyridinyl]carbamate?
tert-butyl N-[4-(chloromethyl)-2-pyridinyl]carbamate has a molecular weight of 242.71 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(chloromethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 21068467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).