tert-butyl N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-N-(2-oxoethyl)carbamate

C19H25NO5 — CID 91486440

IUPACtert-butyl N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-N-(2-oxoethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC=O)C(CC1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C19H25NO5/c1-19(2,3)25-18(22)20(9-10-21)16(17-14-23-11-12-24-17)13-15-7-5-4-6-8-15/h4-5,7,10-12,14,16H,6,8-9,13H2,1-3H3
InChIKeyQFECQOYSJHQINK-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.82
Rot. Bonds6

About tert-butyl N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-N-(2-oxoethyl)carbamate

tert-butyl N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-N-(2-oxoethyl)carbamate (PubChem CID 91486440) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is tert-butyl N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-N-(2-oxoethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-N-(2-oxoethyl)carbamate
PubChem CID91486440
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Nametert-butyl N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-N-(2-oxoethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC=O)C(CC1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C19H25NO5/c1-19(2,3)25-18(22)20(9-10-21)16(17-14-23-11-12-24-17)13-15-7-5-4-6-8-15/h4-5,7,10-12,14,16H,6,8-9,13H2,1-3H3
InChIKeyQFECQOYSJHQINK-UHFFFAOYSA-N
XLogP3.82
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-N-(2-oxoethyl)carbamate?
The IUPAC name of tert-butyl N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-N-(2-oxoethyl)carbamate (CID 91486440) is tert-butyl N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-N-(2-oxoethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-N-(2-oxoethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-N-(2-oxoethyl)carbamate is CC(C)(C)OC(=O)N(CC=O)C(CC1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of tert-butyl N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-N-(2-oxoethyl)carbamate?
The InChIKey is QFECQOYSJHQINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-19(2,3)25-18(22)20(9-10-21)16(17-14-23-11-12-24-17)13-15-7-5-4-6-8-15/h4-5,7,10-12,14,16H,6,8-9,13H2,1-3H3.
What are the key properties of tert-butyl N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-N-(2-oxoethyl)carbamate?
tert-butyl N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-N-(2-oxoethyl)carbamate has a molecular weight of 347.41 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-N-(2-oxoethyl)carbamate is sourced from PubChem (CID 91486440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).