2-O-tert-butyl 3-O-methyl (3S)-1-hydroxy-2-azaspiro[4.4]nonane-2,3-dicarboxylate

C15H25NO5 — CID 130400752

IUPAC2-O-tert-butyl 3-O-methyl (3S)-1-hydroxy-2-azaspiro[4.4]nonane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CC2(CCCC2)C(O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO5/c1-14(2,3)21-13(19)16-10(11(17)20-4)9-15(12(16)18)7-5-6-8-15/h10,12,18H,5-9H2,1-4H3/t10-,12?/m0/s1
InChIKeyXEEUFKKXURLPQW-NUHJPDEHSA-N
MW299.37 g/mol
LogP2.05
Rot. Bonds1

About 2-O-tert-butyl 3-O-methyl (3S)-1-hydroxy-2-azaspiro[4.4]nonane-2,3-dicarboxylate

2-O-tert-butyl 3-O-methyl (3S)-1-hydroxy-2-azaspiro[4.4]nonane-2,3-dicarboxylate (PubChem CID 130400752) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-methyl (3S)-1-hydroxy-2-azaspiro[4.4]nonane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-methyl (3S)-1-hydroxy-2-azaspiro[4.4]nonane-2,3-dicarboxylate
PubChem CID130400752
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name2-O-tert-butyl 3-O-methyl (3S)-1-hydroxy-2-azaspiro[4.4]nonane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CC2(CCCC2)C(O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO5/c1-14(2,3)21-13(19)16-10(11(17)20-4)9-15(12(16)18)7-5-6-8-15/h10,12,18H,5-9H2,1-4H3/t10-,12?/m0/s1
InChIKeyXEEUFKKXURLPQW-NUHJPDEHSA-N
XLogP2.05
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate
CID 10378583
1-O-tert-butyl 2-O-methyl (5S)-4,4-difluoro-5-iodopyrrolidine-1,2-dicarboxylate
CID 177206838
2-O-tert-butyl 3-O-methyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;methane
CID 158948654
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 172839315
1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate
CID 11162473
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 71244415
4-O-tert-butyl 3-O-methyl (3R)-1-oxa-4-azaspiro[4.5]decane-3,4-dicarboxylate
CID 11109342
3-O-tert-butyl 4-O-methyl (4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 70948298
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
3-O-tert-butyl 2-O-methyl (1R,2S,5S)-spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-methyl (3S)-1-hydroxy-2-azaspiro[4.4]nonane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-methyl (3S)-1-hydroxy-2-azaspiro[4.4]nonane-2,3-dicarboxylate (CID 130400752) is 2-O-tert-butyl 3-O-methyl (3S)-1-hydroxy-2-azaspiro[4.4]nonane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-methyl (3S)-1-hydroxy-2-azaspiro[4.4]nonane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-methyl (3S)-1-hydroxy-2-azaspiro[4.4]nonane-2,3-dicarboxylate is COC(=O)[C@@H]1CC2(CCCC2)C(O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-methyl (3S)-1-hydroxy-2-azaspiro[4.4]nonane-2,3-dicarboxylate?
The InChIKey is XEEUFKKXURLPQW-NUHJPDEHSA-N. The full InChI is InChI=1S/C15H25NO5/c1-14(2,3)21-13(19)16-10(11(17)20-4)9-15(12(16)18)7-5-6-8-15/h10,12,18H,5-9H2,1-4H3/t10-,12?/m0/s1.
What are the key properties of 2-O-tert-butyl 3-O-methyl (3S)-1-hydroxy-2-azaspiro[4.4]nonane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-methyl (3S)-1-hydroxy-2-azaspiro[4.4]nonane-2,3-dicarboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-methyl (3S)-1-hydroxy-2-azaspiro[4.4]nonane-2,3-dicarboxylate is sourced from PubChem (CID 130400752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).