tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate

C13H21NO2 — CID 155934190

IUPACtert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate
SMILESCC(C)(C)OC(=O)NCCC1=CCC=CC1
InChIInChI=1S/C13H21NO2/c1-13(2,3)16-12(15)14-10-9-11-7-5-4-6-8-11/h4-5,8H,6-7,9-10H2,1-3H3,(H,14,15)
InChIKeyDQTKMYKJTAPUBN-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.18
Rot. Bonds3

About tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate

tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate (PubChem CID 155934190) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate
PubChem CID155934190
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nametert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate
SMILESCC(C)(C)OC(=O)NCCC1=CCC=CC1
InChIInChI=1S/C13H21NO2/c1-13(2,3)16-12(15)14-10-9-11-7-5-4-6-8-11/h4-5,8H,6-7,9-10H2,1-3H3,(H,14,15)
InChIKeyDQTKMYKJTAPUBN-UHFFFAOYSA-N
XLogP3.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate?
The IUPAC name of tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate (CID 155934190) is tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate?
The canonical SMILES for tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate is CC(C)(C)OC(=O)NCCC1=CCC=CC1.
What is the InChIKey of tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate?
The InChIKey is DQTKMYKJTAPUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-13(2,3)16-12(15)14-10-9-11-7-5-4-6-8-11/h4-5,8H,6-7,9-10H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate?
tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate has a molecular weight of 223.32 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate is sourced from PubChem (CID 155934190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).