8-O-tert-butyl 2-O-ethyl (1S)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

C16H27NO7S — CID 154627565

IUPAC8-O-tert-butyl 2-O-ethyl (1S)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCCOC(=O)C1C(OS(C)(=O)=O)CC2CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO7S/c1-6-22-14(18)13-11-8-7-10(9-12(13)24-25(5,20)21)17(11)15(19)23-16(2,3)4/h10-13H,6-9H2,1-5H3/t10?,11-,12?,13?/m0/s1
InChIKeyKACZSVKGHWGXNY-ZNOXQBFJSA-N
MW377.46 g/mol
LogP1.68
Rot. Bonds4

About 8-O-tert-butyl 2-O-ethyl (1S)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

8-O-tert-butyl 2-O-ethyl (1S)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (PubChem CID 154627565) has the molecular formula C16H27NO7S and a molecular weight of 377.46 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-ethyl (1S)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-ethyl (1S)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
PubChem CID154627565
Molecular FormulaC16H27NO7S
Molecular Weight377.46 g/mol
Exact Mass377.15
IUPAC Name8-O-tert-butyl 2-O-ethyl (1S)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCCOC(=O)C1C(OS(C)(=O)=O)CC2CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO7S/c1-6-22-14(18)13-11-8-7-10(9-12(13)24-25(5,20)21)17(11)15(19)23-16(2,3)4/h10-13H,6-9H2,1-5H3/t10?,11-,12?,13?/m0/s1
InChIKeyKACZSVKGHWGXNY-ZNOXQBFJSA-N
XLogP1.68
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

8-O-tert-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate;8-O-tert-butyl 2-O-methyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 160509642
tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 126732829
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67275908
8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 155921106
tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 90442482
ethyl 8-(2,2,3,3,3-pentafluoropropanoyl)-3-(2,2,3,3,3-pentafluoropropanoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 91734865
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 69014564
1-O-tert-butyl 2-O-ethyl (2R)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
CID 163219567
tert-butyl 2-methyl-3-triethylsilyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 123641331
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-ethyl (1S)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-ethyl (1S)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (CID 154627565) is 8-O-tert-butyl 2-O-ethyl (1S)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-ethyl (1S)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-ethyl (1S)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is CCOC(=O)C1C(OS(C)(=O)=O)CC2CC[C@@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O-ethyl (1S)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The InChIKey is KACZSVKGHWGXNY-ZNOXQBFJSA-N. The full InChI is InChI=1S/C16H27NO7S/c1-6-22-14(18)13-11-8-7-10(9-12(13)24-25(5,20)21)17(11)15(19)23-16(2,3)4/h10-13H,6-9H2,1-5H3/t10?,11-,12?,13?/m0/s1.
What are the key properties of 8-O-tert-butyl 2-O-ethyl (1S)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
8-O-tert-butyl 2-O-ethyl (1S)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate has a molecular weight of 377.46 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 2-O-ethyl (1S)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is sourced from PubChem (CID 154627565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).