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

C13H19NO3 — CID 20501485

IUPACtert-butyl N-(1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)C1=CCC=CC1
InChIInChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h4-5,8-9,11H,6-7H2,1-3H3,(H,14,16)
InChIKeyBSEVARCUMZDAQR-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.36
Rot. Bonds3

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

tert-butyl N-(1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate (PubChem CID 20501485) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl N-(1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate
PubChem CID20501485
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nametert-butyl N-(1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)C1=CCC=CC1
InChIInChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h4-5,8-9,11H,6-7H2,1-3H3,(H,14,16)
InChIKeyBSEVARCUMZDAQR-UHFFFAOYSA-N
XLogP2.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate?
The IUPAC name of tert-butyl N-(1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate (CID 20501485) is tert-butyl N-(1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate.
What is the SMILES notation for tert-butyl N-(1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate?
The canonical SMILES for tert-butyl N-(1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate is CC(C)(C)OC(=O)NC(C=O)C1=CCC=CC1.
What is the InChIKey of tert-butyl N-(1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate?
The InChIKey is BSEVARCUMZDAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h4-5,8-9,11H,6-7H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-(1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate?
tert-butyl N-(1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate has a molecular weight of 237.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-cyclohexa-1,4-dien-1-yl-2-oxoethyl)carbamate is sourced from PubChem (CID 20501485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).