2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate

C12H19NO4 — CID 129465524

IUPAC2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]2C[C@H]12
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-6-8(10(14)16-4)7-5-9(7)13/h7-9H,5-6H2,1-4H3/t7-,8-,9+/m1/s1
InChIKeyUCZGUPXEYDZQBP-HLTSFMKQSA-N
MW241.29 g/mol
LogP1.41
Rot. Bonds1

About 2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate

2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate (PubChem CID 129465524) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate
PubChem CID129465524
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]2C[C@H]12
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-6-8(10(14)16-4)7-5-9(7)13/h7-9H,5-6H2,1-4H3/t7-,8-,9+/m1/s1
InChIKeyUCZGUPXEYDZQBP-HLTSFMKQSA-N
XLogP1.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate with MolForge

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Related Compounds

(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-4-carboxylic acid
CID 124710107
2-O-tert-butyl 6-O-methyl (1S,4R,6S)-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate
CID 71607307
tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248
2-O-tert-butyl 5-O-methyl (1R,4S,5R)-2-azabicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 130883440
1-O-tert-butyl 3-O-methyl (3R)-4-hydroxy-5-methylpyrrolidine-1,3-dicarboxylate
CID 18660166
tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 130337237
1-O-tert-butyl 3-O-methyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 68646619
2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate
CID 101100230
8-O-tert-butyl 6-O-methyl (1S,2S,4R,5R,6S)-3-oxa-8-azatricyclo[3.2.1.02,4]octane-6,8-dicarboxylate
CID 46216978
1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate
CID 11162473
3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 162598969
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate (CID 129465524) is 2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate is COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]2C[C@H]12.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate?
The InChIKey is UCZGUPXEYDZQBP-HLTSFMKQSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-6-8(10(14)16-4)7-5-9(7)13/h7-9H,5-6H2,1-4H3/t7-,8-,9+/m1/s1.
What are the key properties of 2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate is sourced from PubChem (CID 129465524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).