tert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate

C13H23NO3 — CID 122163856

IUPACtert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate
SMILESCC1(C)CC(=O)CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO3/c1-12(2,3)17-11(16)14-9-6-10(15)8-13(4,5)7-9/h9H,6-8H2,1-5H3,(H,14,16)
InChIKeyUNBAMXRPPJFULU-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.66
Rot. Bonds1

About tert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate

tert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate (PubChem CID 122163856) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate
PubChem CID122163856
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate
SMILESCC1(C)CC(=O)CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO3/c1-12(2,3)17-11(16)14-9-6-10(15)8-13(4,5)7-9/h9H,6-8H2,1-5H3,(H,14,16)
InChIKeyUNBAMXRPPJFULU-UHFFFAOYSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(2-oxospiro[3.3]heptan-6-yl)carbamate
CID 39872257
tert-butyl N-(3,5-dioxocyclohexyl)carbamate
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tert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate
CID 90020389
tert-butyl N-(2-oxospiro[3.5]nonan-7-yl)carbamate
CID 130068094
tert-butyl N-(3-amino-3-methylcyclobutyl)carbamate
CID 71280569
tert-butyl N-[4-[(3,3-dimethylcyclopentyl)amino]cyclohexyl]carbamate
CID 103949188
tert-butyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate
CID 90701493
tert-butyl N-(2,2-dimethylcyclopropyl)carbamate
CID 65142866
tert-butyl N-(3,3-dimethoxycyclobutyl)carbamate
CID 142054635
tert-butyl N-(2,2-dimethyl-1,3-dioxan-5-yl)carbamate
CID 68605714
tert-butyl N-(2,2-dimethyl-3-oxocyclobutyl)carbamate
CID 84679804
tert-butyl N-(3,3-dicarbonofluoridoylcyclobutyl)carbamate
CID 155092613

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate?
The IUPAC name of tert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate (CID 122163856) is tert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate.
What is the SMILES notation for tert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate?
The canonical SMILES for tert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate is CC1(C)CC(=O)CC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate?
The InChIKey is UNBAMXRPPJFULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-12(2,3)17-11(16)14-9-6-10(15)8-13(4,5)7-9/h9H,6-8H2,1-5H3,(H,14,16).
What are the key properties of tert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate?
tert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate has a molecular weight of 241.33 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate is sourced from PubChem (CID 122163856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).