tert-butyl N-(3,5-dioxocyclohexyl)carbamate

C11H17NO4 — CID 84691194

IUPACtert-butyl N-(3,5-dioxocyclohexyl)carbamate
SMILESCC(C)(C)OC(=O)NC1CC(=O)CC(=O)C1
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-7-4-8(13)6-9(14)5-7/h7H,4-6H2,1-3H3,(H,12,15)
InChIKeyYIZPWUCBODRKON-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.20
Rot. Bonds1

About tert-butyl N-(3,5-dioxocyclohexyl)carbamate

tert-butyl N-(3,5-dioxocyclohexyl)carbamate (PubChem CID 84691194) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is tert-butyl N-(3,5-dioxocyclohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,5-dioxocyclohexyl)carbamate
PubChem CID84691194
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nametert-butyl N-(3,5-dioxocyclohexyl)carbamate
SMILESCC(C)(C)OC(=O)NC1CC(=O)CC(=O)C1
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-7-4-8(13)6-9(14)5-7/h7H,4-6H2,1-3H3,(H,12,15)
InChIKeyYIZPWUCBODRKON-UHFFFAOYSA-N
XLogP1.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate
CID 122163856
tert-butyl N-(2-oxospiro[3.3]heptan-6-yl)carbamate
CID 39872257
tert-butyl N-(5-amino-1,2,3,4,5,6-hexahydropentalen-2-yl)carbamate
CID 25324803
tert-butyl N-[(3R)-5-oxopyrrolidin-3-yl]carbamate
CID 71301758
tert-butyl N-(2-oxospiro[3.5]nonan-7-yl)carbamate
CID 130068094
tert-butyl N-[(2S,3aR,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroinden-2-yl]carbamate
CID 99996619
tert-butyl N-(2-methylidene-6-oxooxan-4-yl)carbamate
CID 138375863
tert-butyl N-[(1R)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R)-3-oxocyclopentyl]carbamate
CID 159223543
tert-butyl N-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]carbamate
CID 168817443
tert-butyl N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]carbamate
CID 45092180
tert-butyl N-(3-sulfanylcyclobutyl)carbamate
CID 134473449
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,5-dioxocyclohexyl)carbamate?
The IUPAC name of tert-butyl N-(3,5-dioxocyclohexyl)carbamate (CID 84691194) is tert-butyl N-(3,5-dioxocyclohexyl)carbamate.
What is the SMILES notation for tert-butyl N-(3,5-dioxocyclohexyl)carbamate?
The canonical SMILES for tert-butyl N-(3,5-dioxocyclohexyl)carbamate is CC(C)(C)OC(=O)NC1CC(=O)CC(=O)C1.
What is the InChIKey of tert-butyl N-(3,5-dioxocyclohexyl)carbamate?
The InChIKey is YIZPWUCBODRKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-7-4-8(13)6-9(14)5-7/h7H,4-6H2,1-3H3,(H,12,15).
What are the key properties of tert-butyl N-(3,5-dioxocyclohexyl)carbamate?
tert-butyl N-(3,5-dioxocyclohexyl)carbamate has a molecular weight of 227.26 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,5-dioxocyclohexyl)carbamate is sourced from PubChem (CID 84691194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).