methyl N-[3-(hydroperoxymethyl)cyclohexyl]carbamate

C9H17NO4 — CID 22083262

IUPACmethyl N-[3-(hydroperoxymethyl)cyclohexyl]carbamate
SMILESCOC(=O)NC1CCCC(COO)C1
InChIInChI=1S/C9H17NO4/c1-13-9(11)10-8-4-2-3-7(5-8)6-14-12/h7-8,12H,2-6H2,1H3,(H,10,11)
InChIKeyJUALNEBOFLRERF-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.39
Rot. Bonds3

About methyl N-[3-(hydroperoxymethyl)cyclohexyl]carbamate

methyl N-[3-(hydroperoxymethyl)cyclohexyl]carbamate (PubChem CID 22083262) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is methyl N-[3-(hydroperoxymethyl)cyclohexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-(hydroperoxymethyl)cyclohexyl]carbamate
PubChem CID22083262
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Namemethyl N-[3-(hydroperoxymethyl)cyclohexyl]carbamate
SMILESCOC(=O)NC1CCCC(COO)C1
InChIInChI=1S/C9H17NO4/c1-13-9(11)10-8-4-2-3-7(5-8)6-14-12/h7-8,12H,2-6H2,1H3,(H,10,11)
InChIKeyJUALNEBOFLRERF-UHFFFAOYSA-N
XLogP1.39
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(hydroperoxymethyl)cyclohexyl]carbamate?
The IUPAC name of methyl N-[3-(hydroperoxymethyl)cyclohexyl]carbamate (CID 22083262) is methyl N-[3-(hydroperoxymethyl)cyclohexyl]carbamate.
What is the SMILES notation for methyl N-[3-(hydroperoxymethyl)cyclohexyl]carbamate?
The canonical SMILES for methyl N-[3-(hydroperoxymethyl)cyclohexyl]carbamate is COC(=O)NC1CCCC(COO)C1.
What is the InChIKey of methyl N-[3-(hydroperoxymethyl)cyclohexyl]carbamate?
The InChIKey is JUALNEBOFLRERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-13-9(11)10-8-4-2-3-7(5-8)6-14-12/h7-8,12H,2-6H2,1H3,(H,10,11).
What are the key properties of methyl N-[3-(hydroperoxymethyl)cyclohexyl]carbamate?
methyl N-[3-(hydroperoxymethyl)cyclohexyl]carbamate has a molecular weight of 203.24 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(hydroperoxymethyl)cyclohexyl]carbamate is sourced from PubChem (CID 22083262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).