tert-butyl N-(3-methyl-4-oxocyclohexyl)carbamate

C12H21NO3 — CID 156641204

IUPACtert-butyl N-(3-methyl-4-oxocyclohexyl)carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C12H21NO3/c1-8-7-9(5-6-10(8)14)13-11(15)16-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,13,15)
InChIKeyGAXQNHMLUMVDFL-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.27
Rot. Bonds1

About tert-butyl N-(3-methyl-4-oxocyclohexyl)carbamate

tert-butyl N-(3-methyl-4-oxocyclohexyl)carbamate (PubChem CID 156641204) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl N-(3-methyl-4-oxocyclohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-methyl-4-oxocyclohexyl)carbamate
PubChem CID156641204
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl N-(3-methyl-4-oxocyclohexyl)carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C12H21NO3/c1-8-7-9(5-6-10(8)14)13-11(15)16-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,13,15)
InChIKeyGAXQNHMLUMVDFL-UHFFFAOYSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-methyl-4-oxocyclohexyl)carbamate?
The IUPAC name of tert-butyl N-(3-methyl-4-oxocyclohexyl)carbamate (CID 156641204) is tert-butyl N-(3-methyl-4-oxocyclohexyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-methyl-4-oxocyclohexyl)carbamate?
The canonical SMILES for tert-butyl N-(3-methyl-4-oxocyclohexyl)carbamate is CC1CC(NC(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of tert-butyl N-(3-methyl-4-oxocyclohexyl)carbamate?
The InChIKey is GAXQNHMLUMVDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8-7-9(5-6-10(8)14)13-11(15)16-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,13,15).
What are the key properties of tert-butyl N-(3-methyl-4-oxocyclohexyl)carbamate?
tert-butyl N-(3-methyl-4-oxocyclohexyl)carbamate has a molecular weight of 227.30 g/mol, XLogP of 2.27, 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-methyl-4-oxocyclohexyl)carbamate is sourced from PubChem (CID 156641204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).