tert-butyl N-(4-chlorocyclohexyl)carbamate

C11H20ClNO2 — CID 45156749

IUPACtert-butyl N-(4-chlorocyclohexyl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Cl)CC1
InChIInChI=1S/C11H20ClNO2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeyCMCDIYDINSZOJF-UHFFFAOYSA-N
MW233.74 g/mol
LogP3.06
Rot. Bonds1

About tert-butyl N-(4-chlorocyclohexyl)carbamate

tert-butyl N-(4-chlorocyclohexyl)carbamate (PubChem CID 45156749) has the molecular formula C11H20ClNO2 and a molecular weight of 233.74 g/mol. Its IUPAC name is tert-butyl N-(4-chlorocyclohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-chlorocyclohexyl)carbamate
PubChem CID45156749
Molecular FormulaC11H20ClNO2
Molecular Weight233.74 g/mol
Exact Mass233.12
IUPAC Nametert-butyl N-(4-chlorocyclohexyl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Cl)CC1
InChIInChI=1S/C11H20ClNO2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeyCMCDIYDINSZOJF-UHFFFAOYSA-N
XLogP3.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-(4-chlorocyclohexyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chlorocyclohexyl)carbamate?
The IUPAC name of tert-butyl N-(4-chlorocyclohexyl)carbamate (CID 45156749) is tert-butyl N-(4-chlorocyclohexyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-chlorocyclohexyl)carbamate?
The canonical SMILES for tert-butyl N-(4-chlorocyclohexyl)carbamate is CC(C)(C)OC(=O)NC1CCC(Cl)CC1.
What is the InChIKey of tert-butyl N-(4-chlorocyclohexyl)carbamate?
The InChIKey is CMCDIYDINSZOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9/h8-9H,4-7H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-(4-chlorocyclohexyl)carbamate?
tert-butyl N-(4-chlorocyclohexyl)carbamate has a molecular weight of 233.74 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chlorocyclohexyl)carbamate is sourced from PubChem (CID 45156749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).