tert-butyl N-cyclohexa-2,4-dien-1-ylcarbamate

C11H17NO2 — CID 45091864

IUPACtert-butyl N-cyclohexa-2,4-dien-1-ylcarbamate
SMILESCC(C)(C)OC(=O)NC1C=CC=CC1
InChIInChI=1S/C11H17NO2/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h4-7,9H,8H2,1-3H3,(H,12,13)
InChIKeyKSJAHZNTQOKOMH-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.40
Rot. Bonds1

About tert-butyl N-cyclohexa-2,4-dien-1-ylcarbamate

tert-butyl N-cyclohexa-2,4-dien-1-ylcarbamate (PubChem CID 45091864) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is tert-butyl N-cyclohexa-2,4-dien-1-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-cyclohexa-2,4-dien-1-ylcarbamate
PubChem CID45091864
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nametert-butyl N-cyclohexa-2,4-dien-1-ylcarbamate
SMILESCC(C)(C)OC(=O)NC1C=CC=CC1
InChIInChI=1S/C11H17NO2/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h4-7,9H,8H2,1-3H3,(H,12,13)
InChIKeyKSJAHZNTQOKOMH-UHFFFAOYSA-N
XLogP2.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexa-2,4-dien-1-ylcarbamate?
The IUPAC name of tert-butyl N-cyclohexa-2,4-dien-1-ylcarbamate (CID 45091864) is tert-butyl N-cyclohexa-2,4-dien-1-ylcarbamate.
What is the SMILES notation for tert-butyl N-cyclohexa-2,4-dien-1-ylcarbamate?
The canonical SMILES for tert-butyl N-cyclohexa-2,4-dien-1-ylcarbamate is CC(C)(C)OC(=O)NC1C=CC=CC1.
What is the InChIKey of tert-butyl N-cyclohexa-2,4-dien-1-ylcarbamate?
The InChIKey is KSJAHZNTQOKOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h4-7,9H,8H2,1-3H3,(H,12,13).
What are the key properties of tert-butyl N-cyclohexa-2,4-dien-1-ylcarbamate?
tert-butyl N-cyclohexa-2,4-dien-1-ylcarbamate has a molecular weight of 195.26 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclohexa-2,4-dien-1-ylcarbamate is sourced from PubChem (CID 45091864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).