dimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate

C13H19NO7 — CID 10590396

IUPACdimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2[C@H]3OC(C)(C)OC3CN2O[C@H]1C(=O)OC
InChIInChI=1S/C13H19NO7/c1-13(2)19-6-5-14-8(9(6)20-13)7(11(15)17-3)10(21-14)12(16)18-4/h6-10H,5H2,1-4H3/t6?,7-,8+,9-,10+/m0/s1
InChIKeyKEJYWSKONISJST-QCHRWEISSA-N
MW301.30 g/mol
LogP-0.53
Rot. Bonds2

About dimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate

dimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate (PubChem CID 10590396) has the molecular formula C13H19NO7 and a molecular weight of 301.30 g/mol. Its IUPAC name is dimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate
PubChem CID10590396
Molecular FormulaC13H19NO7
Molecular Weight301.30 g/mol
Exact Mass301.12
IUPAC Namedimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2[C@H]3OC(C)(C)OC3CN2O[C@H]1C(=O)OC
InChIInChI=1S/C13H19NO7/c1-13(2)19-6-5-14-8(9(6)20-13)7(11(15)17-3)10(21-14)12(16)18-4/h6-10H,5H2,1-4H3/t6?,7-,8+,9-,10+/m0/s1
InChIKeyKEJYWSKONISJST-QCHRWEISSA-N
XLogP-0.53
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate (CID 10590396) is dimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate is COC(=O)[C@H]1[C@@H]2[C@H]3OC(C)(C)OC3CN2O[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate?
The InChIKey is KEJYWSKONISJST-QCHRWEISSA-N. The full InChI is InChI=1S/C13H19NO7/c1-13(2)19-6-5-14-8(9(6)20-13)7(11(15)17-3)10(21-14)12(16)18-4/h6-10H,5H2,1-4H3/t6?,7-,8+,9-,10+/m0/s1.
What are the key properties of dimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate?
dimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate has a molecular weight of 301.30 g/mol, XLogP of -0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate is sourced from PubChem (CID 10590396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).