tert-butyl N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-oxoethyl]carbamate

C15H23NO5 — CID 102109948

IUPACtert-butyl N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-oxoethyl]carbamate
SMILESCC1(C)CC(=O)C(C(=O)CNC(=O)OC(C)(C)C)C(=O)C1
InChIInChI=1S/C15H23NO5/c1-14(2,3)21-13(20)16-8-11(19)12-9(17)6-15(4,5)7-10(12)18/h12H,6-8H2,1-5H3,(H,16,20)
InChIKeyWKKNCYNZRPKOLL-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.65
Rot. Bonds3

About tert-butyl N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-oxoethyl]carbamate

tert-butyl N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-oxoethyl]carbamate (PubChem CID 102109948) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is tert-butyl N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-oxoethyl]carbamate
PubChem CID102109948
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Nametert-butyl N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-oxoethyl]carbamate
SMILESCC1(C)CC(=O)C(C(=O)CNC(=O)OC(C)(C)C)C(=O)C1
InChIInChI=1S/C15H23NO5/c1-14(2,3)21-13(20)16-8-11(19)12-9(17)6-15(4,5)7-10(12)18/h12H,6-8H2,1-5H3,(H,16,20)
InChIKeyWKKNCYNZRPKOLL-UHFFFAOYSA-N
XLogP1.65
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(3,3-dimethylcyclobutyl)-2-oxopropyl]carbamate
CID 165470962
tert-butyl N-[2-[[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 68993020
tert-butyl N-[2-(oxan-4-yl)-2-oxoethyl]carbamate
CID 75406583
tert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate
CID 122163856
tert-butyl N-(2,2-dimethyl-3-oxocyclobutyl)carbamate
CID 84679804
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
cesium 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23698633
tert-butyl N-[[(1S,5R)-4-oxo-1-bicyclo[3.2.0]heptanyl]methyl]carbamate
CID 154814445
tert-butyl N-[(2-oxo-1-azaspiro[3.3]heptan-6-yl)methyl]carbamate
CID 167930532
tert-butyl N-(2-methylbuta-2,3-dienyl)carbamate
CID 167104188
tert-butyl N-[[3-oxo-1-(trifluoromethyl)cyclobutyl]methyl]carbamate
CID 91647554

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-oxoethyl]carbamate (CID 102109948) is tert-butyl N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-oxoethyl]carbamate is CC1(C)CC(=O)C(C(=O)CNC(=O)OC(C)(C)C)C(=O)C1.
What is the InChIKey of tert-butyl N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-oxoethyl]carbamate?
The InChIKey is WKKNCYNZRPKOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-14(2,3)21-13(20)16-8-11(19)12-9(17)6-15(4,5)7-10(12)18/h12H,6-8H2,1-5H3,(H,16,20).
What are the key properties of tert-butyl N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-oxoethyl]carbamate?
tert-butyl N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-oxoethyl]carbamate has a molecular weight of 297.35 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 102109948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).