tert-butyl N-[3-(iodomethyl)cyclohexyl]carbamate

C12H22INO2 — CID 70036969

IUPACtert-butyl N-[3-(iodomethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(CI)C1
InChIInChI=1S/C12H22INO2/c1-12(2,3)16-11(15)14-10-6-4-5-9(7-10)8-13/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyYNOAGMYOKVOHKN-UHFFFAOYSA-N
MW339.22 g/mol
LogP3.50
Rot. Bonds2

About tert-butyl N-[3-(iodomethyl)cyclohexyl]carbamate

tert-butyl N-[3-(iodomethyl)cyclohexyl]carbamate (PubChem CID 70036969) has the molecular formula C12H22INO2 and a molecular weight of 339.22 g/mol. Its IUPAC name is tert-butyl N-[3-(iodomethyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(iodomethyl)cyclohexyl]carbamate
PubChem CID70036969
Molecular FormulaC12H22INO2
Molecular Weight339.22 g/mol
Exact Mass339.07
IUPAC Nametert-butyl N-[3-(iodomethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(CI)C1
InChIInChI=1S/C12H22INO2/c1-12(2,3)16-11(15)14-10-6-4-5-9(7-10)8-13/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyYNOAGMYOKVOHKN-UHFFFAOYSA-N
XLogP3.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-(iodomethyl)cyclohexyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]carbamate
CID 83823767
tert-butyl N-[(1R,3R)-3-(aminomethyl)cyclohexyl]carbamate
CID 71685847
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1R)-3-aminocyclohexyl]carbamate
CID 148734897
tert-butyl N-[(1S,3R)-3-(ethylamino)cyclohexyl]carbamate
CID 72544342
tert-butyl N-[3-(cyclobutylamino)cyclopentyl]carbamate
CID 79461260
tert-butyl N-[(1S)-3-aminocyclopentyl]carbamate
CID 129185983
tert-butyl N-[3-[(3-amino-3-oxopropyl)amino]cyclohexyl]carbamate
CID 79458834
tert-butyl N-[(1S,3S)-3-(2-methylpropanoylamino)cyclohexyl]carbamate
CID 99581442
tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate
CID 118227156
tert-butyl N-[(1R,3S)-3-carbamoylcyclohexyl]carbamate
CID 71279992
tert-butyl N-(3-carbamoylcyclohexyl)carbamate
CID 67324654

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(iodomethyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-(iodomethyl)cyclohexyl]carbamate (CID 70036969) is tert-butyl N-[3-(iodomethyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(iodomethyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(iodomethyl)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCCC(CI)C1.
What is the InChIKey of tert-butyl N-[3-(iodomethyl)cyclohexyl]carbamate?
The InChIKey is YNOAGMYOKVOHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22INO2/c1-12(2,3)16-11(15)14-10-6-4-5-9(7-10)8-13/h9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-[3-(iodomethyl)cyclohexyl]carbamate?
tert-butyl N-[3-(iodomethyl)cyclohexyl]carbamate has a molecular weight of 339.22 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(iodomethyl)cyclohexyl]carbamate is sourced from PubChem (CID 70036969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).