9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate

C14H21NO4S — CID 152781245

IUPAC9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate
SMILESCOC(=O)C1=CCC2CCSC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO4S/c1-14(2,3)19-13(17)15-9-5-6-10(12(16)18-4)11(15)20-8-7-9/h6,9,11H,5,7-8H2,1-4H3
InChIKeyWFOBDWLMQAQIBU-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.56
Rot. Bonds1

About 9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate

9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate (PubChem CID 152781245) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate.

Molecular Properties

Compound Name9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate
PubChem CID152781245
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate
SMILESCOC(=O)C1=CCC2CCSC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO4S/c1-14(2,3)19-13(17)15-9-5-6-10(12(16)18-4)11(15)20-8-7-9/h6,9,11H,5,7-8H2,1-4H3
InChIKeyWFOBDWLMQAQIBU-UHFFFAOYSA-N
XLogP2.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate with MolForge

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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 (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 53244022
8-O-tert-butyl 2-O-methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 10614824
8-O-tert-butyl 2-O-methyl bicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 154455551
tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 71724109
methyl (1R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 21119860
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
8-O-tert-butyl 3-O-methyl 3-amino-8-azabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 171936403
8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
CID 102157453
tert-butyl (1R,5R)-2-propanoyl-8-azabicyclo[3.2.1]octa-2,6-diene-8-carboxylate
CID 10378071
8-O-tert-butyl 2-O-(2-ethoxy-2-oxoethyl) (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
CID 11759512

Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate?
The IUPAC name of 9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate (CID 152781245) is 9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate.
What is the SMILES notation for 9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate?
The canonical SMILES for 9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate is COC(=O)C1=CCC2CCSC1N2C(=O)OC(C)(C)C.
What is the InChIKey of 9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate?
The InChIKey is WFOBDWLMQAQIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-14(2,3)19-13(17)15-9-5-6-10(12(16)18-4)11(15)20-8-7-9/h6,9,11H,5,7-8H2,1-4H3.
What are the key properties of 9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate?
9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate has a molecular weight of 299.39 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate is sourced from PubChem (CID 152781245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).