tert-butyl 3,4,4a,5,6,7-hexahydro-2H-quinoxaline-1-carboxylate

C13H22N2O2 — CID 66849914

IUPACtert-butyl 3,4,4a,5,6,7-hexahydro-2H-quinoxaline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC2CCCC=C21
InChIInChI=1S/C13H22N2O2/c1-13(2,3)17-12(16)15-9-8-14-10-6-4-5-7-11(10)15/h7,10,14H,4-6,8-9H2,1-3H3
InChIKeyKKGCSERDVOZPQG-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.26
Rot. Bonds

About tert-butyl 3,4,4a,5,6,7-hexahydro-2H-quinoxaline-1-carboxylate

tert-butyl 3,4,4a,5,6,7-hexahydro-2H-quinoxaline-1-carboxylate (PubChem CID 66849914) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl 3,4,4a,5,6,7-hexahydro-2H-quinoxaline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4,4a,5,6,7-hexahydro-2H-quinoxaline-1-carboxylate
PubChem CID66849914
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nametert-butyl 3,4,4a,5,6,7-hexahydro-2H-quinoxaline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC2CCCC=C21
InChIInChI=1S/C13H22N2O2/c1-13(2,3)17-12(16)15-9-8-14-10-6-4-5-7-11(10)15/h7,10,14H,4-6,8-9H2,1-3H3
InChIKeyKKGCSERDVOZPQG-UHFFFAOYSA-N
XLogP2.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3,4,4a,5,6,7-hexahydro-2H-quinoxaline-1-carboxylate 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 tert-butyl 3,4,4a,5,6,7-hexahydro-2H-quinoxaline-1-carboxylate?
The IUPAC name of tert-butyl 3,4,4a,5,6,7-hexahydro-2H-quinoxaline-1-carboxylate (CID 66849914) is tert-butyl 3,4,4a,5,6,7-hexahydro-2H-quinoxaline-1-carboxylate.
What is the SMILES notation for tert-butyl 3,4,4a,5,6,7-hexahydro-2H-quinoxaline-1-carboxylate?
The canonical SMILES for tert-butyl 3,4,4a,5,6,7-hexahydro-2H-quinoxaline-1-carboxylate is CC(C)(C)OC(=O)N1CCNC2CCCC=C21.
What is the InChIKey of tert-butyl 3,4,4a,5,6,7-hexahydro-2H-quinoxaline-1-carboxylate?
The InChIKey is KKGCSERDVOZPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-13(2,3)17-12(16)15-9-8-14-10-6-4-5-7-11(10)15/h7,10,14H,4-6,8-9H2,1-3H3.
What are the key properties of tert-butyl 3,4,4a,5,6,7-hexahydro-2H-quinoxaline-1-carboxylate?
tert-butyl 3,4,4a,5,6,7-hexahydro-2H-quinoxaline-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.26, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4,4a,5,6,7-hexahydro-2H-quinoxaline-1-carboxylate is sourced from PubChem (CID 66849914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).