tert-butyl N-[4-(2-hydroperoxyethyl)cyclohexyl]carbamate

C13H25NO4 — CID 22083272

IUPACtert-butyl N-[4-(2-hydroperoxyethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CCOO)CC1
InChIInChI=1S/C13H25NO4/c1-13(2,3)18-12(15)14-11-6-4-10(5-7-11)8-9-17-16/h10-11,16H,4-9H2,1-3H3,(H,14,15)
InChIKeyQUZSRLCKKYXSQT-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.95
Rot. Bonds4

About tert-butyl N-[4-(2-hydroperoxyethyl)cyclohexyl]carbamate

tert-butyl N-[4-(2-hydroperoxyethyl)cyclohexyl]carbamate (PubChem CID 22083272) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-[4-(2-hydroperoxyethyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-hydroperoxyethyl)cyclohexyl]carbamate
PubChem CID22083272
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl N-[4-(2-hydroperoxyethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CCOO)CC1
InChIInChI=1S/C13H25NO4/c1-13(2,3)18-12(15)14-11-6-4-10(5-7-11)8-9-17-16/h10-11,16H,4-9H2,1-3H3,(H,14,15)
InChIKeyQUZSRLCKKYXSQT-UHFFFAOYSA-N
XLogP2.95
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.95
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-(2-hydroperoxyethyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-hydroperoxyethyl)cyclohexyl]carbamate (CID 22083272) is tert-butyl N-[4-(2-hydroperoxyethyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-hydroperoxyethyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-hydroperoxyethyl)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CCOO)CC1.
What is the InChIKey of tert-butyl N-[4-(2-hydroperoxyethyl)cyclohexyl]carbamate?
The InChIKey is QUZSRLCKKYXSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-13(2,3)18-12(15)14-11-6-4-10(5-7-11)8-9-17-16/h10-11,16H,4-9H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-[4-(2-hydroperoxyethyl)cyclohexyl]carbamate?
tert-butyl N-[4-(2-hydroperoxyethyl)cyclohexyl]carbamate has a molecular weight of 259.35 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-hydroperoxyethyl)cyclohexyl]carbamate is sourced from PubChem (CID 22083272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).