tert-butyl N-[4-(hydroperoxymethyl)cyclohexyl]carbamate

C12H23NO4 — CID 22083273

IUPACtert-butyl N-[4-(hydroperoxymethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(COO)CC1
InChIInChI=1S/C12H23NO4/c1-12(2,3)17-11(14)13-10-6-4-9(5-7-10)8-16-15/h9-10,15H,4-8H2,1-3H3,(H,13,14)
InChIKeyDAIHFHFFHOOVNH-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.56
Rot. Bonds3

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

tert-butyl N-[4-(hydroperoxymethyl)cyclohexyl]carbamate (PubChem CID 22083273) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl N-[4-(hydroperoxymethyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(hydroperoxymethyl)cyclohexyl]carbamate
PubChem CID22083273
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nametert-butyl N-[4-(hydroperoxymethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(COO)CC1
InChIInChI=1S/C12H23NO4/c1-12(2,3)17-11(14)13-10-6-4-9(5-7-10)8-16-15/h9-10,15H,4-8H2,1-3H3,(H,13,14)
InChIKeyDAIHFHFFHOOVNH-UHFFFAOYSA-N
XLogP2.56
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.56
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 tert-butyl N-[4-(hydroperoxymethyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(hydroperoxymethyl)cyclohexyl]carbamate (CID 22083273) is tert-butyl N-[4-(hydroperoxymethyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(hydroperoxymethyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(hydroperoxymethyl)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(COO)CC1.
What is the InChIKey of tert-butyl N-[4-(hydroperoxymethyl)cyclohexyl]carbamate?
The InChIKey is DAIHFHFFHOOVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-12(2,3)17-11(14)13-10-6-4-9(5-7-10)8-16-15/h9-10,15H,4-8H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-[4-(hydroperoxymethyl)cyclohexyl]carbamate?
tert-butyl N-[4-(hydroperoxymethyl)cyclohexyl]carbamate has a molecular weight of 245.32 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(hydroperoxymethyl)cyclohexyl]carbamate is sourced from PubChem (CID 22083273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).