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

C18H23NO5 — CID 87542087

IUPACtert-butyl N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-N-(2-oxoethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC=O)C(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C18H23NO5/c1-18(2,3)24-17(21)19(9-10-20)16(14-7-5-4-6-8-14)15-13-22-11-12-23-15/h4-5,7,10-13,16H,6,8-9H2,1-3H3
InChIKeyQIRZONDSKIARCD-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.43
Rot. Bonds5

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

tert-butyl N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-N-(2-oxoethyl)carbamate (PubChem CID 87542087) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is tert-butyl N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-N-(2-oxoethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-N-(2-oxoethyl)carbamate
PubChem CID87542087
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nametert-butyl N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-N-(2-oxoethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC=O)C(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C18H23NO5/c1-18(2,3)24-17(21)19(9-10-20)16(14-7-5-4-6-8-14)15-13-22-11-12-23-15/h4-5,7,10-13,16H,6,8-9H2,1-3H3
InChIKeyQIRZONDSKIARCD-UHFFFAOYSA-N
XLogP3.43
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-N-(2-oxoethyl)carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-N-(2-oxoethyl)carbamate?
The IUPAC name of tert-butyl N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-N-(2-oxoethyl)carbamate (CID 87542087) is tert-butyl N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-N-(2-oxoethyl)carbamate.
What is the SMILES notation for tert-butyl N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-N-(2-oxoethyl)carbamate?
The canonical SMILES for tert-butyl N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-N-(2-oxoethyl)carbamate is CC(C)(C)OC(=O)N(CC=O)C(C1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of tert-butyl N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-N-(2-oxoethyl)carbamate?
The InChIKey is QIRZONDSKIARCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-18(2,3)24-17(21)19(9-10-20)16(14-7-5-4-6-8-14)15-13-22-11-12-23-15/h4-5,7,10-13,16H,6,8-9H2,1-3H3.
What are the key properties of tert-butyl N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-N-(2-oxoethyl)carbamate?
tert-butyl N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-N-(2-oxoethyl)carbamate has a molecular weight of 333.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-N-(2-oxoethyl)carbamate is sourced from PubChem (CID 87542087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).