2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

C13H21NO4 — CID 21339072

IUPAC2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCCOC(=O)C1CC2CC2N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-5-17-11(15)10-7-8-6-9(8)14(10)12(16)18-13(2,3)4/h8-10H,5-7H2,1-4H3
InChIKeyQHWOZJGWXZDMDZ-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.95
Rot. Bonds2

About 2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (PubChem CID 21339072) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
PubChem CID21339072
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCCOC(=O)C1CC2CC2N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-5-17-11(15)10-7-8-6-9(8)14(10)12(16)18-13(2,3)4/h8-10H,5-7H2,1-4H3
InChIKeyQHWOZJGWXZDMDZ-UHFFFAOYSA-N
XLogP1.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-dicarboxylate
CID 59745550
3-O-ethyl 2-O-prop-1-en-2-yl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 89084896
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 95654543
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971
1-O-tert-butyl 2-O-ethyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
1-O-tert-butyl 2-O-(chloromethyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 165439577
1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150368389
3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58209555
bis(2-O-tert-butyl 3-O-ethyl (1S,5S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate);2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;1-O-tert-butyl 2-O-ethyl 2,3-dihydropyrrole-1,2-dicarboxylate;tert-butyl 3-(methylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;methane;(1S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;triiodide
CID 159326385
tert-butyl (1S,3S,5S)-3-[methoxy(methyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 176593932
1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 171733199

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (CID 21339072) is 2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is CCOC(=O)C1CC2CC2N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The InChIKey is QHWOZJGWXZDMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-17-11(15)10-7-8-6-9(8)14(10)12(16)18-13(2,3)4/h8-10H,5-7H2,1-4H3.
What are the key properties of 2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is sourced from PubChem (CID 21339072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).