tert-butyl N-methyl-N-(1-methyl-4-oxocyclohexyl)carbamate

C13H23NO3 — CID 155896883

IUPACtert-butyl N-methyl-N-(1-methyl-4-oxocyclohexyl)carbamate
SMILESCN(C(=O)OC(C)(C)C)C1(C)CCC(=O)CC1
InChIInChI=1S/C13H23NO3/c1-12(2,3)17-11(16)14(5)13(4)8-6-10(15)7-9-13/h6-9H2,1-5H3
InChIKeySHDJULPRZDOXKK-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.76
Rot. Bonds1

About tert-butyl N-methyl-N-(1-methyl-4-oxocyclohexyl)carbamate

tert-butyl N-methyl-N-(1-methyl-4-oxocyclohexyl)carbamate (PubChem CID 155896883) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(1-methyl-4-oxocyclohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(1-methyl-4-oxocyclohexyl)carbamate
PubChem CID155896883
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl N-methyl-N-(1-methyl-4-oxocyclohexyl)carbamate
SMILESCN(C(=O)OC(C)(C)C)C1(C)CCC(=O)CC1
InChIInChI=1S/C13H23NO3/c1-12(2,3)17-11(16)14(5)13(4)8-6-10(15)7-9-13/h6-9H2,1-5H3
InChIKeySHDJULPRZDOXKK-UHFFFAOYSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[1-(4-chlorophenyl)cyclobutyl]-N-methylcarbamate
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tert-butyl N-[1-(2-ethoxyacetyl)cyclopropyl]-N-methylcarbamate
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tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
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tert-butyl N-methyl-N-(3-methyl-1,2,3a,4-tetrahydroindol-3-yl)carbamate
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trans-(1S,2R)-2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid
CID 97170784
2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid
CID 71432923

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(1-methyl-4-oxocyclohexyl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(1-methyl-4-oxocyclohexyl)carbamate (CID 155896883) is tert-butyl N-methyl-N-(1-methyl-4-oxocyclohexyl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(1-methyl-4-oxocyclohexyl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(1-methyl-4-oxocyclohexyl)carbamate is CN(C(=O)OC(C)(C)C)C1(C)CCC(=O)CC1.
What is the InChIKey of tert-butyl N-methyl-N-(1-methyl-4-oxocyclohexyl)carbamate?
The InChIKey is SHDJULPRZDOXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-12(2,3)17-11(16)14(5)13(4)8-6-10(15)7-9-13/h6-9H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-(1-methyl-4-oxocyclohexyl)carbamate?
tert-butyl N-methyl-N-(1-methyl-4-oxocyclohexyl)carbamate has a molecular weight of 241.33 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(1-methyl-4-oxocyclohexyl)carbamate is sourced from PubChem (CID 155896883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).