tert-butyl N-[2-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate

C17H27NO5 — CID 71507360

IUPACtert-butyl N-[2-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate
SMILESCC(C)(C)OOC1(CCNC(=O)OC(C)(C)C)C=CC(=O)C=C1
InChIInChI=1S/C17H27NO5/c1-15(2,3)21-14(20)18-12-11-17(23-22-16(4,5)6)9-7-13(19)8-10-17/h7-10H,11-12H2,1-6H3,(H,18,20)
InChIKeyPMVKJHMEGBRKMC-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.08
Rot. Bonds5

About tert-butyl N-[2-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate

tert-butyl N-[2-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate (PubChem CID 71507360) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl N-[2-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate
PubChem CID71507360
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Nametert-butyl N-[2-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate
SMILESCC(C)(C)OOC1(CCNC(=O)OC(C)(C)C)C=CC(=O)C=C1
InChIInChI=1S/C17H27NO5/c1-15(2,3)21-14(20)18-12-11-17(23-22-16(4,5)6)9-7-13(19)8-10-17/h7-10H,11-12H2,1-6H3,(H,18,20)
InChIKeyPMVKJHMEGBRKMC-UHFFFAOYSA-N
XLogP3.08
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 134873743
[1-[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 134873886
tert-butyl N-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]diaziridin-3-yl]methyl]carbamate
CID 172546743
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[2-(3-methylazetidin-3-yl)ethyl]carbamate
CID 105467938
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[2-(2,4-diamino-1H-pyrimidin-4-yl)ethyl]carbamate
CID 152679791
tert-butyl N-[2-(propan-2-ylamino)ethyl]carbamate
CID 16743802
tert-butyl N-[2-(4-acetamidoanilino)ethyl]carbamate
CID 115628869
tert-butyl N-[2-(1,1-dioxo-4-phenylthian-4-yl)ethyl]carbamate
CID 90067671
ethyl N-[2-(3-bromo-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate
CID 100965499

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate (CID 71507360) is tert-butyl N-[2-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate is CC(C)(C)OOC1(CCNC(=O)OC(C)(C)C)C=CC(=O)C=C1.
What is the InChIKey of tert-butyl N-[2-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate?
The InChIKey is PMVKJHMEGBRKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-15(2,3)21-14(20)18-12-11-17(23-22-16(4,5)6)9-7-13(19)8-10-17/h7-10H,11-12H2,1-6H3,(H,18,20).
What are the key properties of tert-butyl N-[2-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate?
tert-butyl N-[2-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate has a molecular weight of 325.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1-tert-butylperoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl]carbamate is sourced from PubChem (CID 71507360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).