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

C12H21NO3 — CID 175503102

IUPAC(2-tert-butyl-1-methyl-4-oxocyclohexyl) carbamate
SMILESCC(C)(C)C1CC(=O)CCC1(C)OC(N)=O
InChIInChI=1S/C12H21NO3/c1-11(2,3)9-7-8(14)5-6-12(9,4)16-10(13)15/h9H,5-7H2,1-4H3,(H2,13,15)
InChIKeyUEANSUCIAJCFRJ-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.26
Rot. Bonds1

About (2-tert-butyl-1-methyl-4-oxocyclohexyl) carbamate

(2-tert-butyl-1-methyl-4-oxocyclohexyl) carbamate (PubChem CID 175503102) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2-tert-butyl-1-methyl-4-oxocyclohexyl) carbamate.

Molecular Properties

Compound Name(2-tert-butyl-1-methyl-4-oxocyclohexyl) carbamate
PubChem CID175503102
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2-tert-butyl-1-methyl-4-oxocyclohexyl) carbamate
SMILESCC(C)(C)C1CC(=O)CCC1(C)OC(N)=O
InChIInChI=1S/C12H21NO3/c1-11(2,3)9-7-8(14)5-6-12(9,4)16-10(13)15/h9H,5-7H2,1-4H3,(H2,13,15)
InChIKeyUEANSUCIAJCFRJ-UHFFFAOYSA-N
XLogP2.26
TPSA69.39 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 ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2-tert-butyl-1-methyl-4-oxocyclohexyl) carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-1-methyl-4-oxocyclohexyl) carbamate?
The IUPAC name of (2-tert-butyl-1-methyl-4-oxocyclohexyl) carbamate (CID 175503102) is (2-tert-butyl-1-methyl-4-oxocyclohexyl) carbamate.
What is the SMILES notation for (2-tert-butyl-1-methyl-4-oxocyclohexyl) carbamate?
The canonical SMILES for (2-tert-butyl-1-methyl-4-oxocyclohexyl) carbamate is CC(C)(C)C1CC(=O)CCC1(C)OC(N)=O.
What is the InChIKey of (2-tert-butyl-1-methyl-4-oxocyclohexyl) carbamate?
The InChIKey is UEANSUCIAJCFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-11(2,3)9-7-8(14)5-6-12(9,4)16-10(13)15/h9H,5-7H2,1-4H3,(H2,13,15).
What are the key properties of (2-tert-butyl-1-methyl-4-oxocyclohexyl) carbamate?
(2-tert-butyl-1-methyl-4-oxocyclohexyl) carbamate has a molecular weight of 227.30 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-1-methyl-4-oxocyclohexyl) carbamate is sourced from PubChem (CID 175503102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).