tert-butyl N-[[4-(iodomethyl)cyclohexyl]methyl]carbamate

C13H24INO2 — CID 22106762

IUPACtert-butyl N-[[4-(iodomethyl)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(CI)CC1
InChIInChI=1S/C13H24INO2/c1-13(2,3)17-12(16)15-9-11-6-4-10(8-14)5-7-11/h10-11H,4-9H2,1-3H3,(H,15,16)
InChIKeyFLAQQESCYCGJGK-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.75
Rot. Bonds3

About tert-butyl N-[[4-(iodomethyl)cyclohexyl]methyl]carbamate

tert-butyl N-[[4-(iodomethyl)cyclohexyl]methyl]carbamate (PubChem CID 22106762) has the molecular formula C13H24INO2 and a molecular weight of 353.24 g/mol. Its IUPAC name is tert-butyl N-[[4-(iodomethyl)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(iodomethyl)cyclohexyl]methyl]carbamate
PubChem CID22106762
Molecular FormulaC13H24INO2
Molecular Weight353.24 g/mol
Exact Mass353.09
IUPAC Nametert-butyl N-[[4-(iodomethyl)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(CI)CC1
InChIInChI=1S/C13H24INO2/c1-13(2,3)17-12(16)15-9-11-6-4-10(8-14)5-7-11/h10-11H,4-9H2,1-3H3,(H,15,16)
InChIKeyFLAQQESCYCGJGK-UHFFFAOYSA-N
XLogP3.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.75
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(iodomethyl)cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(iodomethyl)cyclohexyl]methyl]carbamate (CID 22106762) is tert-butyl N-[[4-(iodomethyl)cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(iodomethyl)cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(iodomethyl)cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(CI)CC1.
What is the InChIKey of tert-butyl N-[[4-(iodomethyl)cyclohexyl]methyl]carbamate?
The InChIKey is FLAQQESCYCGJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24INO2/c1-13(2,3)17-12(16)15-9-11-6-4-10(8-14)5-7-11/h10-11H,4-9H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[[4-(iodomethyl)cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-(iodomethyl)cyclohexyl]methyl]carbamate has a molecular weight of 353.24 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(iodomethyl)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 22106762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).