tert-butyl N-(chloromethyl)carbamate

C6H12ClNO2 — CID 54455420

IUPACtert-butyl N-(chloromethyl)carbamate
SMILESCC(C)(C)OC(=O)NCCl
InChIInChI=1S/C6H12ClNO2/c1-6(2,3)10-5(9)8-4-7/h4H2,1-3H3,(H,8,9)
InChIKeyWXWFXRXFDCWDBY-UHFFFAOYSA-N
MW165.62 g/mol
LogP1.71
Rot. Bonds1

About tert-butyl N-(chloromethyl)carbamate

tert-butyl N-(chloromethyl)carbamate (PubChem CID 54455420) has the molecular formula C6H12ClNO2 and a molecular weight of 165.62 g/mol. Its IUPAC name is tert-butyl N-(chloromethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(chloromethyl)carbamate
PubChem CID54455420
Molecular FormulaC6H12ClNO2
Molecular Weight165.62 g/mol
Exact Mass165.06
IUPAC Nametert-butyl N-(chloromethyl)carbamate
SMILESCC(C)(C)OC(=O)NCCl
InChIInChI=1S/C6H12ClNO2/c1-6(2,3)10-5(9)8-4-7/h4H2,1-3H3,(H,8,9)
InChIKeyWXWFXRXFDCWDBY-UHFFFAOYSA-N
XLogP1.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(chloromethyl)carbamate?
The IUPAC name of tert-butyl N-(chloromethyl)carbamate (CID 54455420) is tert-butyl N-(chloromethyl)carbamate.
What is the SMILES notation for tert-butyl N-(chloromethyl)carbamate?
The canonical SMILES for tert-butyl N-(chloromethyl)carbamate is CC(C)(C)OC(=O)NCCl.
What is the InChIKey of tert-butyl N-(chloromethyl)carbamate?
The InChIKey is WXWFXRXFDCWDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO2/c1-6(2,3)10-5(9)8-4-7/h4H2,1-3H3,(H,8,9).
What are the key properties of tert-butyl N-(chloromethyl)carbamate?
tert-butyl N-(chloromethyl)carbamate has a molecular weight of 165.62 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(chloromethyl)carbamate is sourced from PubChem (CID 54455420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).