3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate

C16H26N2O5 — CID 98119910

IUPAC3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=O)C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]1N2C
InChIInChI=1S/C16H26N2O5/c1-6-22-14(20)13-11-9-18(15(21)23-16(2,3)4)8-10(17(11)5)7-12(13)19/h10-11,13H,6-9H2,1-5H3/t10-,11+,13+/m0/s1
InChIKeyDDQLSUNZALBDML-DMDPSCGWSA-N
MW326.39 g/mol
LogP1.06
Rot. Bonds2

About 3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate

3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate (PubChem CID 98119910) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is 3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate
PubChem CID98119910
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=O)C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]1N2C
InChIInChI=1S/C16H26N2O5/c1-6-22-14(20)13-11-9-18(15(21)23-16(2,3)4)8-10(17(11)5)7-12(13)19/h10-11,13H,6-9H2,1-5H3/t10-,11+,13+/m0/s1
InChIKeyDDQLSUNZALBDML-DMDPSCGWSA-N
XLogP1.06
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate with MolForge

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Related Compounds

3-O-tert-butyl 6-O-ethyl (1R,5S,6S)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate
CID 95567742
8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 155921106
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate
CID 97135989
tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 70276804
8-O-tert-butyl 2-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 170903619
(3R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 143112271
1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate
CID 95757497
9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylic acid
CID 91315695
(3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 34180169
tert-butyl 3-[(2R)-1-ethoxy-1-oxopropan-2-yl]azetidine-1-carboxylate
CID 97300225
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate
CID 146382617

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate (CID 98119910) is 3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate is CCOC(=O)[C@H]1C(=O)C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]1N2C.
What is the InChIKey of 3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate?
The InChIKey is DDQLSUNZALBDML-DMDPSCGWSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-6-22-14(20)13-11-9-18(15(21)23-16(2,3)4)8-10(17(11)5)7-12(13)19/h10-11,13H,6-9H2,1-5H3/t10-,11+,13+/m0/s1.
What are the key properties of 3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate?
3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate has a molecular weight of 326.39 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 6-O-ethyl (1S,5S,6R)-9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate is sourced from PubChem (CID 98119910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).