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

C29H46N2O11S — CID 160509642

IUPAC8-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
SMILESCOC(=O)C1=CCC2CCC1N2C(=O)OC(C)(C)C.COC(=O)C1C(OS(C)(=O)=O)CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO7S.C14H21NO4/c1-15(2,3)22-14(18)16-9-6-7-10(16)12(13(17)21-4)11(8-9)23-24(5,19)20;1-14(2,3)19-13(17)15-9-5-7-10(12(16)18-4)11(15)8-6-9/h9-12H,6-8H2,1-5H3;7,9,11H,5-6,8H2,1-4H3
InChIKeyQSWLRDLFHLCINK-UHFFFAOYSA-N
MW630.76 g/mol
LogP3.55
Rot. Bonds4

About 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

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 (PubChem CID 160509642) has the molecular formula C29H46N2O11S and a molecular weight of 630.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID160509642
Molecular FormulaC29H46N2O11S
Molecular Weight630.76 g/mol
Exact Mass630.28
IUPAC Name8-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
SMILESCOC(=O)C1=CCC2CCC1N2C(=O)OC(C)(C)C.COC(=O)C1C(OS(C)(=O)=O)CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO7S.C14H21NO4/c1-15(2,3)22-14(18)16-9-6-7-10(16)12(13(17)21-4)11(8-9)23-24(5,19)20;1-14(2,3)19-13(17)15-9-5-7-10(12(16)18-4)11(15)8-6-9/h9-12H,6-8H2,1-5H3;7,9,11H,5-6,8H2,1-4H3
InChIKeyQSWLRDLFHLCINK-UHFFFAOYSA-N
XLogP3.55
TPSA155.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-O-tert-butyl 2-O-ethyl (1S)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 154627565
9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate
CID 152781245
8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 145270478
8-O-tert-butyl 2-O-methyl (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 138743421
8-O-tert-butyl 2-O-methyl (1R,2R,5S)-3-phenylselanyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 10645986
methanesulfonic acid;methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 91873527
tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 126732829
8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 21339696
tert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 53244022
methyl (1R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 21119860
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 126969683

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=CCC2CCC1N2C(=O)OC(C)(C)C.COC(=O)C1C(OS(C)(=O)=O)CC2CCC1N2C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is QSWLRDLFHLCINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO7S.C14H21NO4/c1-15(2,3)22-14(18)16-9-6-7-10(16)12(13(17)21-4)11(8-9)23-24(5,19)20;1-14(2,3)19-13(17)15-9-5-7-10(12(16)18-4)11(15)8-6-9/h9-12H,6-8H2,1-5H3;7,9,11H,5-6,8H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 630.76 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160509642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).