tert-butyl N-[3-iodo-2-methyl-2-(4-methylcyclohexyl)oxypropyl]carbamate

C16H30INO3 — CID 114772711

IUPACtert-butyl N-[3-iodo-2-methyl-2-(4-methylcyclohexyl)oxypropyl]carbamate
SMILESCC1CCC(OC(C)(CI)CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30INO3/c1-12-6-8-13(9-7-12)20-16(5,10-17)11-18-14(19)21-15(2,3)4/h12-13H,6-11H2,1-5H3,(H,18,19)
InChIKeyODRLUPBUGXVVAG-UHFFFAOYSA-N
MW411.32 g/mol
LogP4.30
Rot. Bonds5

About tert-butyl N-[3-iodo-2-methyl-2-(4-methylcyclohexyl)oxypropyl]carbamate

tert-butyl N-[3-iodo-2-methyl-2-(4-methylcyclohexyl)oxypropyl]carbamate (PubChem CID 114772711) has the molecular formula C16H30INO3 and a molecular weight of 411.32 g/mol. Its IUPAC name is tert-butyl N-[3-iodo-2-methyl-2-(4-methylcyclohexyl)oxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-iodo-2-methyl-2-(4-methylcyclohexyl)oxypropyl]carbamate
PubChem CID114772711
Molecular FormulaC16H30INO3
Molecular Weight411.32 g/mol
Exact Mass411.13
IUPAC Nametert-butyl N-[3-iodo-2-methyl-2-(4-methylcyclohexyl)oxypropyl]carbamate
SMILESCC1CCC(OC(C)(CI)CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30INO3/c1-12-6-8-13(9-7-12)20-16(5,10-17)11-18-14(19)21-15(2,3)4/h12-13H,6-11H2,1-5H3,(H,18,19)
InChIKeyODRLUPBUGXVVAG-UHFFFAOYSA-N
XLogP4.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 54.30
H-Bond Donors ≤ 51
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

tert-butyl N-[3-iodo-2-methyl-2-(3-methylcyclopentyl)oxypropyl]carbamate
CID 165489568
tert-butyl N-(2-cyclopentyloxy-3-iodo-2-methylpropyl)carbamate
CID 114772491
tert-butyl N-[3-iodo-2-methyl-2-(oxan-4-yloxy)propyl]carbamate
CID 114772321
tert-butyl N-[3-bromo-2-(4-methoxycyclohexyl)oxy-2-methylpropyl]carbamate
CID 165493541
tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate
CID 114772203
tert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate
CID 165493519
tert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate
CID 114774025
tert-butyl N-[2-(2-cyclopropyl-2-ethoxyethoxy)-3-iodo-2-methylpropyl]carbamate
CID 165494957
tert-butyl N-[2-[(4-methylcyclohexyl)amino]ethyl]carbamate
CID 103653351
tert-butyl N-(3-iodo-2-methyl-2-octan-2-yloxypropyl)carbamate
CID 104969647
tert-butyl N-[2,2-difluoro-3-[(4-methylcycloheptyl)amino]propyl]carbamate
CID 107257414
tert-butyl N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689329

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-iodo-2-methyl-2-(4-methylcyclohexyl)oxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-iodo-2-methyl-2-(4-methylcyclohexyl)oxypropyl]carbamate (CID 114772711) is tert-butyl N-[3-iodo-2-methyl-2-(4-methylcyclohexyl)oxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-iodo-2-methyl-2-(4-methylcyclohexyl)oxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-iodo-2-methyl-2-(4-methylcyclohexyl)oxypropyl]carbamate is CC1CCC(OC(C)(CI)CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[3-iodo-2-methyl-2-(4-methylcyclohexyl)oxypropyl]carbamate?
The InChIKey is ODRLUPBUGXVVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30INO3/c1-12-6-8-13(9-7-12)20-16(5,10-17)11-18-14(19)21-15(2,3)4/h12-13H,6-11H2,1-5H3,(H,18,19).
What are the key properties of tert-butyl N-[3-iodo-2-methyl-2-(4-methylcyclohexyl)oxypropyl]carbamate?
tert-butyl N-[3-iodo-2-methyl-2-(4-methylcyclohexyl)oxypropyl]carbamate has a molecular weight of 411.32 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-iodo-2-methyl-2-(4-methylcyclohexyl)oxypropyl]carbamate is sourced from PubChem (CID 114772711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).