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

C15H28INO3 — CID 165489568

IUPACtert-butyl N-[3-iodo-2-methyl-2-(3-methylcyclopentyl)oxypropyl]carbamate
SMILESCC1CCC(OC(C)(CI)CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28INO3/c1-11-6-7-12(8-11)19-15(5,9-16)10-17-13(18)20-14(2,3)4/h11-12H,6-10H2,1-5H3,(H,17,18)
InChIKeyFTUUEYSDMHDSJU-UHFFFAOYSA-N
MW397.30 g/mol
LogP3.91
Rot. Bonds5

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

tert-butyl N-[3-iodo-2-methyl-2-(3-methylcyclopentyl)oxypropyl]carbamate (PubChem CID 165489568) has the molecular formula C15H28INO3 and a molecular weight of 397.30 g/mol. Its IUPAC name is tert-butyl N-[3-iodo-2-methyl-2-(3-methylcyclopentyl)oxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-iodo-2-methyl-2-(3-methylcyclopentyl)oxypropyl]carbamate
PubChem CID165489568
Molecular FormulaC15H28INO3
Molecular Weight397.30 g/mol
Exact Mass397.11
IUPAC Nametert-butyl N-[3-iodo-2-methyl-2-(3-methylcyclopentyl)oxypropyl]carbamate
SMILESCC1CCC(OC(C)(CI)CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28INO3/c1-11-6-7-12(8-11)19-15(5,9-16)10-17-13(18)20-14(2,3)4/h11-12H,6-10H2,1-5H3,(H,17,18)
InChIKeyFTUUEYSDMHDSJU-UHFFFAOYSA-N
XLogP3.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 53.91
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-(4-methylcyclohexyl)oxypropyl]carbamate
CID 114772711
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-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate
CID 114774025
tert-butyl N-[3-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate
CID 114772203
tert-butyl N-[3-bromo-2-(4-methoxycyclohexyl)oxy-2-methylpropyl]carbamate
CID 165493541
tert-butyl N-[2-(2-cyclobutyloxyethoxy)-3-iodo-2-methylpropyl]carbamate
CID 165493519
tert-butyl N-[3-[(3-methylcyclopentyl)amino]propyl]carbamate
CID 115653280
tert-butyl N-[2-(2-cyclopropyl-2-ethoxyethoxy)-3-iodo-2-methylpropyl]carbamate
CID 165494957
tert-butyl N-[[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]methyl]carbamate
CID 153296016
tert-butyl N-[2,2-difluoro-3-[(3-methylcyclohexyl)amino]propyl]carbamate
CID 107257517
tert-butyl N-(3-iodo-2-methyl-2-octan-2-yloxypropyl)carbamate
CID 104969647

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-iodo-2-methyl-2-(3-methylcyclopentyl)oxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-iodo-2-methyl-2-(3-methylcyclopentyl)oxypropyl]carbamate (CID 165489568) is tert-butyl N-[3-iodo-2-methyl-2-(3-methylcyclopentyl)oxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-iodo-2-methyl-2-(3-methylcyclopentyl)oxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-iodo-2-methyl-2-(3-methylcyclopentyl)oxypropyl]carbamate is CC1CCC(OC(C)(CI)CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[3-iodo-2-methyl-2-(3-methylcyclopentyl)oxypropyl]carbamate?
The InChIKey is FTUUEYSDMHDSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28INO3/c1-11-6-7-12(8-11)19-15(5,9-16)10-17-13(18)20-14(2,3)4/h11-12H,6-10H2,1-5H3,(H,17,18).
What are the key properties of tert-butyl N-[3-iodo-2-methyl-2-(3-methylcyclopentyl)oxypropyl]carbamate?
tert-butyl N-[3-iodo-2-methyl-2-(3-methylcyclopentyl)oxypropyl]carbamate has a molecular weight of 397.30 g/mol, XLogP of 3.91, 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-(3-methylcyclopentyl)oxypropyl]carbamate is sourced from PubChem (CID 165489568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).