tert-butyl N-[3-(iodomethyl)-1,2,2-trimethylcyclopentyl]carbamate

C14H26INO2 — CID 130315352

IUPACtert-butyl N-[3-(iodomethyl)-1,2,2-trimethylcyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C)CCC(CI)C1(C)C
InChIInChI=1S/C14H26INO2/c1-12(2,3)18-11(17)16-14(6)8-7-10(9-15)13(14,4)5/h10H,7-9H2,1-6H3,(H,16,17)
InChIKeyPXEICGBKUDKPNS-UHFFFAOYSA-N
MW367.27 g/mol
LogP4.14
Rot. Bonds2

About tert-butyl N-[3-(iodomethyl)-1,2,2-trimethylcyclopentyl]carbamate

tert-butyl N-[3-(iodomethyl)-1,2,2-trimethylcyclopentyl]carbamate (PubChem CID 130315352) has the molecular formula C14H26INO2 and a molecular weight of 367.27 g/mol. Its IUPAC name is tert-butyl N-[3-(iodomethyl)-1,2,2-trimethylcyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(iodomethyl)-1,2,2-trimethylcyclopentyl]carbamate
PubChem CID130315352
Molecular FormulaC14H26INO2
Molecular Weight367.27 g/mol
Exact Mass367.10
IUPAC Nametert-butyl N-[3-(iodomethyl)-1,2,2-trimethylcyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C)CCC(CI)C1(C)C
InChIInChI=1S/C14H26INO2/c1-12(2,3)18-11(17)16-14(6)8-7-10(9-15)13(14,4)5/h10H,7-9H2,1-6H3,(H,16,17)
InChIKeyPXEICGBKUDKPNS-UHFFFAOYSA-N
XLogP4.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 54.14
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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Related Compounds

[(3R)-2,2,3-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]methyl methanesulfonate
CID 87402659
tert-butyl N-[1-[dideuterio(iodo)methyl]cyclopropyl]carbamate
CID 175970767
trans-(1R,2S)-1,2-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 155858395
tert-butyl N-[(1R)-2-(aminomethyl)-1-ethylcyclobutyl]carbamate
CID 163598216
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
tert-butyl N-[1-(bromomethyl)-3-methylcyclohexyl]carbamate
CID 114314705
tert-butyl N-[1-(2-oxopropyl)cyclopropyl]carbamate
CID 115071653
tert-butyl N-[1-(methylaminomethyl)cyclopropyl]carbamate
CID 10798106
tert-butyl N-(1,2-dimethylcyclopentyl)carbamate
CID 118317015
tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl carbonate
CID 25220860
tert-butyl N-[1-[3-(methylamino)propyl]cyclopropyl]carbamate
CID 115071660
tert-butyl N-[(4-hydroxy-4-methylcyclohexyl)methyl]carbamate
CID 86647903

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(iodomethyl)-1,2,2-trimethylcyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[3-(iodomethyl)-1,2,2-trimethylcyclopentyl]carbamate (CID 130315352) is tert-butyl N-[3-(iodomethyl)-1,2,2-trimethylcyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(iodomethyl)-1,2,2-trimethylcyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(iodomethyl)-1,2,2-trimethylcyclopentyl]carbamate is CC(C)(C)OC(=O)NC1(C)CCC(CI)C1(C)C.
What is the InChIKey of tert-butyl N-[3-(iodomethyl)-1,2,2-trimethylcyclopentyl]carbamate?
The InChIKey is PXEICGBKUDKPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26INO2/c1-12(2,3)18-11(17)16-14(6)8-7-10(9-15)13(14,4)5/h10H,7-9H2,1-6H3,(H,16,17).
What are the key properties of tert-butyl N-[3-(iodomethyl)-1,2,2-trimethylcyclopentyl]carbamate?
tert-butyl N-[3-(iodomethyl)-1,2,2-trimethylcyclopentyl]carbamate has a molecular weight of 367.27 g/mol, XLogP of 4.14, 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)-1,2,2-trimethylcyclopentyl]carbamate is sourced from PubChem (CID 130315352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).