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

C12H22INO3 — CID 134289716

IUPACtert-butyl N-[4-hydroxy-4-(iodomethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(O)(CI)CC1
InChIInChI=1S/C12H22INO3/c1-11(2,3)17-10(15)14-9-4-6-12(16,8-13)7-5-9/h9,16H,4-8H2,1-3H3,(H,14,15)
InChIKeyYVVMTYWZNLODLG-UHFFFAOYSA-N
MW355.22 g/mol
LogP2.62
Rot. Bonds2

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

tert-butyl N-[4-hydroxy-4-(iodomethyl)cyclohexyl]carbamate (PubChem CID 134289716) has the molecular formula C12H22INO3 and a molecular weight of 355.22 g/mol. Its IUPAC name is tert-butyl N-[4-hydroxy-4-(iodomethyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-hydroxy-4-(iodomethyl)cyclohexyl]carbamate
PubChem CID134289716
Molecular FormulaC12H22INO3
Molecular Weight355.22 g/mol
Exact Mass355.06
IUPAC Nametert-butyl N-[4-hydroxy-4-(iodomethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(O)(CI)CC1
InChIInChI=1S/C12H22INO3/c1-11(2,3)17-10(15)14-9-4-6-12(16,8-13)7-5-9/h9,16H,4-8H2,1-3H3,(H,14,15)
InChIKeyYVVMTYWZNLODLG-UHFFFAOYSA-N
XLogP2.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 86722962
tert-butyl N-[4-(4-amino-1-hydroxycyclohexyl)-4-hydroxycyclohexyl]carbamate
CID 174975403
tert-butyl N-(4-amino-4-prop-2-enylcyclohexyl)carbamate
CID 172506424
tert-butyl N-piperidin-1-ium-4-ylcarbamate
CID 6927761
tert-butyl N-(2-oxospiro[3.5]nonan-7-yl)carbamate
CID 130068094
tert-butyl N-[(1R)-3,3-difluorocyclopentyl]carbamate
CID 58484972
tert-butyl N-[4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxycyclohexyl]carbamate
CID 125453081
tert-butyl N-[4-[(1-methylcyclopropyl)methylamino]cyclohexyl]carbamate
CID 103948953
tert-butyl N-(2-aminospiro[3.5]nonan-7-yl)carbamate;hydrochloride
CID 155895653
tert-butyl N-[4-fluoro-4-(2-oxoethylcarbamoyl)cyclohexyl]carbamate
CID 153459245
tert-butyl N-(4-hydroxy-4-phenylcyclohexyl)carbamate
CID 142554256
tert-butyl N-[4-[(3,3-dimethylcyclopentyl)amino]cyclohexyl]carbamate
CID 103949188

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-hydroxy-4-(iodomethyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-hydroxy-4-(iodomethyl)cyclohexyl]carbamate (CID 134289716) is tert-butyl N-[4-hydroxy-4-(iodomethyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-hydroxy-4-(iodomethyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-hydroxy-4-(iodomethyl)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(O)(CI)CC1.
What is the InChIKey of tert-butyl N-[4-hydroxy-4-(iodomethyl)cyclohexyl]carbamate?
The InChIKey is YVVMTYWZNLODLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22INO3/c1-11(2,3)17-10(15)14-9-4-6-12(16,8-13)7-5-9/h9,16H,4-8H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-[4-hydroxy-4-(iodomethyl)cyclohexyl]carbamate?
tert-butyl N-[4-hydroxy-4-(iodomethyl)cyclohexyl]carbamate has a molecular weight of 355.22 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-hydroxy-4-(iodomethyl)cyclohexyl]carbamate is sourced from PubChem (CID 134289716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).